4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid

C20H15NO3S — CID 950131

IUPAC4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H15NO3S/c22-17(12-11-14-7-3-1-4-8-14)21-19-18(20(23)24)16(13-25-19)15-9-5-2-6-10-15/h1-13H,(H,21,22)(H,23,24)/b12-11+
InChIKeyMBZMPNGHYYLKTD-VAWYXSNFSA-N
MW349.41 g/mol
LogP4.77
Rot. Bonds5

About 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid

4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 950131) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID950131
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H15NO3S/c22-17(12-11-14-7-3-1-4-8-14)21-19-18(20(23)24)16(13-25-19)15-9-5-2-6-10-15/h1-13H,(H,21,22)(H,23,24)/b12-11+
InChIKeyMBZMPNGHYYLKTD-VAWYXSNFSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 540569
2-(Thiophene-2-amido)benzoic acid
CID 643302
4-(4-Bromophenyl)-2-[(2-fluorobenzoyl)amino]-3-thiophenecarboxylic acid
CID 1806255
3-[(4-phenylphenyl)carbamoyl]thiophene-2-carboxylic Acid
CID 9861992
2-(3-Phenyl-thiophen-2-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 73442650
4-(4-Bromophenyl)-2-[(2-methylbenzoyl)amino]-3-thiophenecarboxylic acid
CID 1724426
4-(4-Bromophenyl)-2-[(3-methylbenzoyl)amino]-3-thiophenecarboxylic acid
CID 1806168
2-(2-Chlorobenzamido)-4-phenylthiophene-3-carboxylic acid
CID 1354069
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 950131) is 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid is O=C(/C=C/c1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is MBZMPNGHYYLKTD-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H15NO3S/c22-17(12-11-14-7-3-1-4-8-14)21-19-18(20(23)24)16(13-25-19)15-9-5-2-6-10-15/h1-13H,(H,21,22)(H,23,24)/b12-11+.
What are the key properties of 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 950131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).