4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid

C17H17ClN2O4S — CID 102561133

IUPAC4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C17H17ClN2O4S/c1-10(4-7-15(21)22)19-16(23)11-5-6-12(18)13(9-11)20-17(24)14-3-2-8-25-14/h2-3,5-6,8-10H,4,7H2,1H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyQXNCFLCIKFWJIZ-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.64
Rot. Bonds7

About 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid

4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid (PubChem CID 102561133) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
PubChem CID102561133
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C17H17ClN2O4S/c1-10(4-7-15(21)22)19-16(23)11-5-6-12(18)13(9-11)20-17(24)14-3-2-8-25-14/h2-3,5-6,8-10H,4,7H2,1H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyQXNCFLCIKFWJIZ-UHFFFAOYSA-N
XLogP3.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(6-methylheptan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 43005371
N-[2-chloro-5-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55666154
N-[2-chloro-5-[2-(methylamino)propylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 120827309
2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192813
N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 41152356
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-[2-chloro-5-[1-(4-propan-2-yloxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55579282
N-[2-chloro-5-[1-(oxolan-2-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 43062296
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[2-chloro-5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 43058073
4-[(4-chloro-3-methylbenzoyl)amino]pentanoic acid
CID 113397105
N-[2-chloro-5-[(2,5-dimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26500049

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid?
The IUPAC name of 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid (CID 102561133) is 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid?
The canonical SMILES for 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid is CC(CCC(=O)O)NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1.
What is the InChIKey of 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid?
The InChIKey is QXNCFLCIKFWJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-10(4-7-15(21)22)19-16(23)11-5-6-12(18)13(9-11)20-17(24)14-3-2-8-25-14/h2-3,5-6,8-10H,4,7H2,1H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid?
4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid has a molecular weight of 380.85 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 102561133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).