4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid

C16H12ClNO5S — CID 2814790

IUPAC4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C=CC(=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)
InChIKeyTXGSTHFVVXXQSX-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.43
Rot. Bonds5

About 4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid

4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 2814790) has the molecular formula C16H12ClNO5S and a molecular weight of 365.79 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
PubChem CID2814790
Molecular FormulaC16H12ClNO5S
Molecular Weight365.79 g/mol
Exact Mass365.01
IUPAC Name4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C=CC(=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)
InChIKeyTXGSTHFVVXXQSX-UHFFFAOYSA-N
XLogP3.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid (CID 2814790) is 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-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid is COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is TXGSTHFVVXXQSX-UHFFFAOYSA-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).
What are the key properties of 4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid?
4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 365.79 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2814790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).