4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid

C20H13ClFNO3S — CID 59536060

IUPAC4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccccc1F)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H13ClFNO3S/c21-14-8-5-12(6-9-14)15-11-27-19(18(15)20(25)26)23-17(24)10-7-13-3-1-2-4-16(13)22/h1-11H,(H,23,24)(H,25,26)/b10-7+
InChIKeyMCUQQFBKWIWVNI-JXMROGBWSA-N
MW401.85 g/mol
LogP5.56
Rot. Bonds5

About 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 59536060) has the molecular formula C20H13ClFNO3S and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID59536060
Molecular FormulaC20H13ClFNO3S
Molecular Weight401.85 g/mol
Exact Mass401.03
IUPAC Name4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccccc1F)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H13ClFNO3S/c21-14-8-5-12(6-9-14)15-11-27-19(18(15)20(25)26)23-17(24)10-7-13-3-1-2-4-16(13)22/h1-11H,(H,23,24)(H,25,26)/b10-7+
InChIKeyMCUQQFBKWIWVNI-JXMROGBWSA-N
XLogP5.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.56
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

4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357284
4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid
CID 1036593
2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 58417695
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4583734
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 6140381
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 59536060) is 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is O=C(/C=C/c1ccccc1F)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is MCUQQFBKWIWVNI-JXMROGBWSA-N. The full InChI is InChI=1S/C20H13ClFNO3S/c21-14-8-5-12(6-9-14)15-11-27-19(18(15)20(25)26)23-17(24)10-7-13-3-1-2-4-16(13)22/h1-11H,(H,23,24)(H,25,26)/b10-7+.
What are the key properties of 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 401.85 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 59536060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).