4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

C17H15NO5S — CID 804923

IUPAC4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=CC(=O)O
InChIInChI=1S/C17H15NO5S/c1-2-23-17(22)15-12(11-6-4-3-5-7-11)10-24-16(15)18-13(19)8-9-14(20)21/h3-10H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyKTPHOTLWYDJMJC-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.17
Rot. Bonds6

About 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 804923) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID804923
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=CC(=O)O
InChIInChI=1S/C17H15NO5S/c1-2-23-17(22)15-12(11-6-4-3-5-7-11)10-24-16(15)18-13(19)8-9-14(20)21/h3-10H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyKTPHOTLWYDJMJC-UHFFFAOYSA-N
XLogP3.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4302886
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 6140381
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]thiophene-3-carboxylate
CID 4153659
ethyl 2-formamido-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 1049899
ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174432
ethyl 4-(4-methylphenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045566

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (CID 804923) is 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is KTPHOTLWYDJMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-2-23-17(22)15-12(11-6-4-3-5-7-11)10-24-16(15)18-13(19)8-9-14(20)21/h3-10H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 345.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 804923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).