5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid

C25H17ClN2O4S — CID 58034981

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3cccs3)c(C(=O)O)c2)nc1
InChIInChI=1S/C25H17ClN2O4S/c1-28(17-7-5-16(26)6-8-17)18-9-11-21(27-14-18)23(29)15-4-10-19(20(13-15)25(31)32)24(30)22-3-2-12-33-22/h2-14H,1H3,(H,31,32)
InChIKeyFPQVZQNBGYTWFI-UHFFFAOYSA-N
MW476.94 g/mol
LogP5.72
Rot. Bonds7

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid (PubChem CID 58034981) has the molecular formula C25H17ClN2O4S and a molecular weight of 476.94 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid
PubChem CID58034981
Molecular FormulaC25H17ClN2O4S
Molecular Weight476.94 g/mol
Exact Mass476.06
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3cccs3)c(C(=O)O)c2)nc1
InChIInChI=1S/C25H17ClN2O4S/c1-28(17-7-5-16(26)6-8-17)18-9-11-21(27-14-18)23(29)15-4-10-19(20(13-15)25(31)32)24(30)22-3-2-12-33-22/h2-14H,1H3,(H,31,32)
InChIKeyFPQVZQNBGYTWFI-UHFFFAOYSA-N
XLogP5.72
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid (CID 58034981) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3cccs3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid?
The InChIKey is FPQVZQNBGYTWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4S/c1-28(17-7-5-16(26)6-8-17)18-9-11-21(27-14-18)23(29)15-4-10-19(20(13-15)25(31)32)24(30)22-3-2-12-33-22/h2-14H,1H3,(H,31,32).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid has a molecular weight of 476.94 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(thiophene-2-carbonyl)benzoic acid is sourced from PubChem (CID 58034981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).