CAS 300816-22-2|4-chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine|12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0?,?]dodeca-1(12),2(6),8,10-tetraene|12-chloro-7-thia-9,11-diazatricyclo[6.4....

General Information

Structure

Molecular Formula

C₉H₇ClN₂S

Molecular Mass

210.68328

Exact Mass

210.00184691

Charge

InChI

InChI=1S/C9H7ClN2S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2

InChIKey

JKXJMJPJOYMQSK-UHFFFAOYSA-N

Canonic Smiles

Clc1ncnc2c1c1CCCc1s2

Isomeric Smiles

c12c(c3c(s1)CCC3)c(ncn2)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.2575681

LogD (pH = 7.4)

3.257569

Log P

3.257569

Molar Refractivity

54.7004

Polarizability

20.660229

Polar Surface Area

25.78

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine4-Chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine4-氯-6,7-二氢-5H-环戊烷[4,5]噻吩[2,3-d]嘧啶4-Chloro-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene

IUPAC Traditional name

12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0?,?]dodeca-1(12),2(6),8,10-tetraene 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),8,10-tetraene

IUPAC name

12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0?,?]dodeca-1(12),2(6),8,10-tetraene 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),8,10-tetraene

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers