4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid

C16H12ClNO5S — CID 5714708

IUPAC(E)-4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C16H12ClNO5S/c1-23-16(22)15-11(18-13(19)6-7-14(20)21)8-12(24-15)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,18,19)(H,20,21)/b7-6+
InChIKeyTXGSTHFVVXXQSX-VOTSOKGWSA-N
MW365.80 g/mol
LogP3.60
Rot. Bonds6

About 4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid

4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid (PubChem CID 5714708) has the molecular formula C16H12ClNO5S and a molecular weight of 365.80 g/mol. Its IUPAC name is (E)-4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid
PubChem CID5714708
Molecular FormulaC16H12ClNO5S
Molecular Weight365.80 g/mol
Exact Mass365.01
IUPAC Name(E)-4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C16H12ClNO5S/c1-23-16(22)15-11(18-13(19)6-7-14(20)21)8-12(24-15)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,18,19)(H,20,21)/b7-6+
InChIKeyTXGSTHFVVXXQSX-VOTSOKGWSA-N
XLogP3.60
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity519

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2777492
5-tert-Butyl-3-[3-(4-chloro-phenyl)-ureido]-thiophene-2-carboxylic acid methyl ester
CID 2807754
Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
3-(2-Chlorobenzamido)thiophene-2-carboxylic acid
CID 1485386
Methyl 3-[(3-chlorobenzoyl)amino]-2-thiophenecarboxylate
CID 2163771
Methyl 3-[(4-chlorobenzoyl)amino]-4-methyl-2-thiophenecarboxylate
CID 2807956
Methyl 3-[(4-chlorobenzoyl)amino]-2-thiophenecarboxylate
CID 5204001
Methyl 3-{[3-(2,6-dichlorophenyl)acryloyl]amino}-2-thiophenecarboxylate
CID 998138
methyl 3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 1010251
Ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 2168018
Methyl 3-[(3-chlorobenzoyl)amino]-5-phenyl-2-thiophenecarboxylate
CID 16012545
Methyl 2-(4-chlorobenzamido)-4-ethyl-5-methylthiophene-3-carboxylate
CID 897320

Frequently Asked Questions

What is the IUPAC name of 4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid?
The IUPAC name of 4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid (CID 5714708) is (E)-4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid?
The canonical SMILES for 4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid is COC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)NC(=O)/C=C/C(=O)O.
What is the InChIKey of 4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid?
The InChIKey is TXGSTHFVVXXQSX-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12ClNO5S/c1-23-16(22)15-11(18-13(19)6-7-14(20)21)8-12(24-15)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,18,19)(H,20,21)/b7-6+.
What are the key properties of 4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid?
4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid has a molecular weight of 365.80 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-{[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid is sourced from PubChem (CID 5714708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).