1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline|1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline|1-Thiophen-2-yl-1,2,3,4-tetrahydro-isoquinoline|1-(2-Thienyl)-1,2,3,4-tetrahydroisoquinoline

General Information

Structure

Molecular Formula

C₁₃H₁₃NS

Molecular Mass

215.31402

Exact Mass

215.07687042

Charge

InChI

InChI=1S/C13H13NS/c1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12/h1-6,9,13-14H,7-8H2

InChIKey

FHDLSGWIMXIQQV-UHFFFAOYSA-N

Canonic Smiles

c1csc(c1)C1NCCc2c1cccc2

Isomeric Smiles

C1(c2sccc2)c2c(CCN1)cccc2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.59481436

LogD (pH = 7.4)

2.310501

Log P

3.2686048

Molar Refractivity

63.7883

Polarizability

24.824564

Polar Surface Area

12.03

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline

IUPAC Traditional name

1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline

Synonyms

1-Thiophen-2-yl-1,2,3,4-tetrahydro-isoquinoline1-(2-Thienyl)-1,2,3,4-tetrahydroisoquinoline

Names and Identifiers

Registration numbers

PubChem SID

160994375

MDL Number

MFCD00901002

PubChem CID

2793643

Registration numbers

Properties

Safety Information

TSCA Listed

false

Storage Warning

IRRITANT

MSDS Link

Download link

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• PubChem SID

• MDL Number

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:31068