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

C16H17ClN2O4S — CID 120534686

IUPAC2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)O
InChIInChI=1S/C16H17ClN2O4S/c1-2-5-10(16(22)23)19-12(20)8-18-15(21)14-13(17)9-6-3-4-7-11(9)24-14/h3-4,6-7,10H,2,5,8H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyIJNXKNPXEDWTTM-UHFFFAOYSA-N
MW368.84 g/mol
LogP2.65
Rot. Bonds7

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

2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid (PubChem CID 120534686) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
PubChem CID120534686
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)O
InChIInChI=1S/C16H17ClN2O4S/c1-2-5-10(16(22)23)19-12(20)8-18-15(21)14-13(17)9-6-3-4-7-11(9)24-14/h3-4,6-7,10H,2,5,8H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyIJNXKNPXEDWTTM-UHFFFAOYSA-N
XLogP2.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107833904
3-chloro-N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 40713816
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9303925
3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 29304330
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid (CID 120534686) is 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid is CCCC(NC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)O.
What is the InChIKey of 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid?
The InChIKey is IJNXKNPXEDWTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-2-5-10(16(22)23)19-12(20)8-18-15(21)14-13(17)9-6-3-4-7-11(9)24-14/h3-4,6-7,10H,2,5,8H2,1H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid?
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid has a molecular weight of 368.84 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120534686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).