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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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).