3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid

C13H12ClNO3S — CID 43240664

IUPAC3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3S/c1-7(6-10(16)17)15-13(18)12-11(14)8-4-2-3-5-9(8)19-12/h2-5,7H,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyKAVJPEIOROIMTN-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.15
Rot. Bonds4

About 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid

3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid (PubChem CID 43240664) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
PubChem CID43240664
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3S/c1-7(6-10(16)17)15-13(18)12-11(14)8-4-2-3-5-9(8)19-12/h2-5,7H,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyKAVJPEIOROIMTN-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 890435
3-chloro-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 60535154
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate
CID 95781043
3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 92772785
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120534686
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 103879219
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7298219

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid (CID 43240664) is 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The InChIKey is KAVJPEIOROIMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-7(6-10(16)17)15-13(18)12-11(14)8-4-2-3-5-9(8)19-12/h2-5,7H,6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid has a molecular weight of 297.76 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43240664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).