4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate

C16H13ClNO5S- — CID 4217639

IUPAC4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CCC(=O)[O-]
InChIInChI=1S/C16H14ClNO5S/c1-23-16(22)14-10(9-4-2-3-5-11(9)17)8-24-15(14)18-12(19)6-7-13(20)21/h2-5,8H,6-7H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyOGZQETXUJDPHMY-UHFFFAOYSA-M
MW366.80 g/mol
LogP2.32
Rot. Bonds6

About 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate

4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate (PubChem CID 4217639) has the molecular formula C16H13ClNO5S- and a molecular weight of 366.80 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
PubChem CID4217639
Molecular FormulaC16H13ClNO5S-
Molecular Weight366.80 g/mol
Exact Mass366.02
IUPAC Name4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CCC(=O)[O-]
InChIInChI=1S/C16H14ClNO5S/c1-23-16(22)14-10(9-4-2-3-5-11(9)17)8-24-15(14)18-12(19)6-7-13(20)21/h2-5,8H,6-7H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyOGZQETXUJDPHMY-UHFFFAOYSA-M
XLogP2.32
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-chlorophenyl)-2-[[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24571172
4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4748172
methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 56524891
methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 24569407
methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate
CID 24569214
ethyl 2-acetamido-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2354399
methyl 4-(2-chlorophenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylate
CID 71890603
methyl 4-(2-chlorophenyl)-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 24565745
methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 46667415
methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24569343
(1R,2R,3R,4R)-3-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124791118
methyl 4-(2-chlorophenyl)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]thiophene-3-carboxylate
CID 3552609

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate (CID 4217639) is 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate is COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CCC(=O)[O-].
What is the InChIKey of 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate?
The InChIKey is OGZQETXUJDPHMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClNO5S/c1-23-16(22)14-10(9-4-2-3-5-11(9)17)8-24-15(14)18-12(19)6-7-13(20)21/h2-5,8H,6-7H2,1H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate?
4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate has a molecular weight of 366.80 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 4217639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).