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

C18H19ClN2O4S — CID 119192813

IUPAC2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C18H19ClN2O4S/c1-11(2)9-21(10-16(22)23)18(25)12-5-6-13(19)14(8-12)20-17(24)15-4-3-7-26-15/h3-8,11H,9-10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyGRDDAPULNPKTJE-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.84
Rot. Bonds7

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

2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid (PubChem CID 119192813) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid
PubChem CID119192813
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C18H19ClN2O4S/c1-11(2)9-21(10-16(22)23)18(25)12-5-6-13(19)14(8-12)20-17(24)15-4-3-7-26-15/h3-8,11H,9-10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyGRDDAPULNPKTJE-UHFFFAOYSA-N
XLogP3.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 60557294
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34542770
N-[2-chloro-5-(6-methylheptan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 43005371
4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
CID 102561133
N-[2-chloro-5-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27807443
N-[2-chloro-5-[2-(methylamino)propylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 120827309
N-[2-chloro-5-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55666154
4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052986
N-[2-chloro-5-[furan-2-ylmethyl(thiophen-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27833022
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-[2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55339455

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid (CID 119192813) is 2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1.
What is the InChIKey of 2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is GRDDAPULNPKTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-11(2)9-21(10-16(22)23)18(25)12-5-6-13(19)14(8-12)20-17(24)15-4-3-7-26-15/h3-8,11H,9-10H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid?
2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 394.88 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119192813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).