3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid

C21H17ClFNO3S — CID 70974268

IUPAC3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(CF)N(C(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H17ClFNO3S/c1-13(12-23)24(20(25)15-7-9-16(22)10-8-15)17-11-18(28-19(17)21(26)27)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,26,27)
InChIKeyGEAYOIBUJCYJPR-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.77
Rot. Bonds6

About 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid

3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 70974268) has the molecular formula C21H17ClFNO3S and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID70974268
Molecular FormulaC21H17ClFNO3S
Molecular Weight417.89 g/mol
Exact Mass417.06
IUPAC Name3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(CF)N(C(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H17ClFNO3S/c1-13(12-23)24(20(25)15-7-9-16(22)10-8-15)17-11-18(28-19(17)21(26)27)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,26,27)
InChIKeyGEAYOIBUJCYJPR-UHFFFAOYSA-N
XLogP5.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84558995
3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 91386899
(4-chlorophenyl)-[5-(4-chlorophenyl)-3-phenylthiophen-2-yl]methanone
CID 10938449
4-[(4-chlorobenzoyl)-methylamino]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 10150386
3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 10028035
4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid
CID 22496247
[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800429
2-[(4-chlorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid
CID 24738387
3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080242
5-(4-chlorophenyl)-3-[2-(dimethylamino)ethenyl]thiophene-2-carboxylic acid
CID 173065142
3-[(5-methyl-3,6-dihydro-2H-pyran-2-carbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 10407746

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid (CID 70974268) is 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid is CC(CF)N(C(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is GEAYOIBUJCYJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO3S/c1-13(12-23)24(20(25)15-7-9-16(22)10-8-15)17-11-18(28-19(17)21(26)27)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,26,27).
What are the key properties of 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 417.89 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 70974268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).