4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate

C15H12ClN2O4S- — CID 6979012

IUPAC4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)Nc1ccc(NC(=O)c2cccs2)c(Cl)c1
InChIInChI=1S/C15H13ClN2O4S/c16-10-8-9(17-13(19)5-6-14(20)21)3-4-11(10)18-15(22)12-2-1-7-23-12/h1-4,7-8H,5-6H2,(H,17,19)(H,18,22)(H,20,21)/p-1
InChIKeyBEXRNZGAGDXLGU-UHFFFAOYSA-M
MW351.79 g/mol
LogP2.12
Rot. Bonds6

About 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate

4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate (PubChem CID 6979012) has the molecular formula C15H12ClN2O4S- and a molecular weight of 351.79 g/mol. Its IUPAC name is 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate
PubChem CID6979012
Molecular FormulaC15H12ClN2O4S-
Molecular Weight351.79 g/mol
Exact Mass351.02
IUPAC Name4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)Nc1ccc(NC(=O)c2cccs2)c(Cl)c1
InChIInChI=1S/C15H13ClN2O4S/c16-10-8-9(17-13(19)5-6-14(20)21)3-4-11(10)18-15(22)12-2-1-7-23-12/h1-4,7-8H,5-6H2,(H,17,19)(H,18,22)(H,20,21)/p-1
InChIKeyBEXRNZGAGDXLGU-UHFFFAOYSA-M
XLogP2.12
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(3-aminopropanoylamino)-2-chlorophenyl]thiophene-2-carboxamide
CID 82034454
N-[2-chloro-4-(ethylamino)phenyl]thiophene-2-carboxamide
CID 91677806
N-[2-chloro-4-(2,2-dimethylpropanoylamino)phenyl]thiophene-2-carboxamide
CID 17296780
N-[2-chloro-4-(2-propylpentanoylamino)phenyl]thiophene-2-carboxamide
CID 4278624
N-[4-(3-aminopropanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 92944479
N-(2-chlorophenyl)thiophene-2-carboxamide
CID 652985
N-[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 60528117
3-amino-N-[3-chloro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]propanamide
CID 82034683
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497031
N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497310
N-[4-(hexanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 17102328
N-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 3161370

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate?
The IUPAC name of 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate (CID 6979012) is 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate.
What is the SMILES notation for 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate?
The canonical SMILES for 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate is O=C([O-])CCC(=O)Nc1ccc(NC(=O)c2cccs2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate?
The InChIKey is BEXRNZGAGDXLGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13ClN2O4S/c16-10-8-9(17-13(19)5-6-14(20)21)3-4-11(10)18-15(22)12-2-1-7-23-12/h1-4,7-8H,5-6H2,(H,17,19)(H,18,22)(H,20,21)/p-1.
What are the key properties of 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate?
4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate has a molecular weight of 351.79 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(thiophene-2-carbonylamino)anilino]-4-oxobutanoate is sourced from PubChem (CID 6979012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).