5-phenyl-3-[N-(propan-2-yl)4-methylbenzamido]thiophene-2-carboxylic acid|3-(N-isopropyl4-methylbenzamido)-5-phenylthiophene-2-carboxylic acid|3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-...

General Information

Structure

Molecular Formula

C₂₂H₂₁NO₃S

Molecular Mass

379.47204

Exact Mass

379.12421454

Charge

InChI

InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)

InChIKey

LRHXIDOGMBZJFN-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C

Isomeric Smiles

N(C(C)C)(C(=O)c1ccc(cc1)C)c1c(sc(c1)c1ccccc1)C(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

2.07

LogD (pH = 5.5)

3.49

Log P

5.43

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

3.56

Polar Surface Area

57.61

Polarizability

40.67

Molar Refractivity

107.98

LOG S

-6.80

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-phenyl-3-[N-(propan-2-yl)4-methylbenzamido]thiophene-2-carboxylic acid 5-phenyl-3-[N-(propan-2-yl)-4-methylbenzamido]thiophene-2-carboxylic acid

IUPAC Traditional name

3-(N-isopropyl4-methylbenzamido)-5-phenylthiophene-2-carboxylic acid 3-(N-isopropyl-4-methylbenzamido)-5-phenylthiophene-2-carboxylic acid

Synonyms

3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid3-[Isopropyl-(4-methyl-benzoyl)-amino]-5-phenyl-thiophene-2-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

1609667464650712393165427

PubChem CID

PDBeChem Database

BindingDB Database

SureChEMBL Database