3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid

C19H14ClNO3S — CID 503531

IUPAC3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C19H14ClNO3S/c1-21(18(22)13-7-9-14(20)10-8-13)15-11-16(25-17(15)19(23)24)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,24)
InChIKeyRYHAJFGPWHUPHK-UHFFFAOYSA-N
MW371.85 g/mol
LogP5.04
Rot. Bonds4

About 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid

3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 503531) has the molecular formula C19H14ClNO3S and a molecular weight of 371.85 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID503531
Molecular FormulaC19H14ClNO3S
Molecular Weight371.85 g/mol
Exact Mass371.04
IUPAC Name3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C19H14ClNO3S/c1-21(18(22)13-7-9-14(20)10-8-13)15-11-16(25-17(15)19(23)24)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,24)
InChIKeyRYHAJFGPWHUPHK-UHFFFAOYSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid (CID 503531) is 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid is CN(C(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is RYHAJFGPWHUPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S/c1-21(18(22)13-7-9-14(20)10-8-13)15-11-16(25-17(15)19(23)24)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,24).
What are the key properties of 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid?
3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 371.85 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 503531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).