2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid

C20H17ClN2O3S — CID 58191478

IUPAC2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESCc1cccc(CCC(=O)Nc2csc(-c3ccc(Cl)nc3)c2C(=O)O)c1
InChIInChI=1S/C20H17ClN2O3S/c1-12-3-2-4-13(9-12)5-8-17(24)23-15-11-27-19(18(15)20(25)26)14-6-7-16(21)22-10-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,23,24)(H,25,26)
InChIKeyHPXNXFOXTDKCQB-UHFFFAOYSA-N
MW400.89 g/mol
LogP5.04
Rot. Bonds6

About 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid

2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 58191478) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID58191478
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESCc1cccc(CCC(=O)Nc2csc(-c3ccc(Cl)nc3)c2C(=O)O)c1
InChIInChI=1S/C20H17ClN2O3S/c1-12-3-2-4-13(9-12)5-8-17(24)23-15-11-27-19(18(15)20(25)26)14-6-7-16(21)22-10-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,23,24)(H,25,26)
InChIKeyHPXNXFOXTDKCQB-UHFFFAOYSA-N
XLogP5.04
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid (CID 58191478) is 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid is Cc1cccc(CCC(=O)Nc2csc(-c3ccc(Cl)nc3)c2C(=O)O)c1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is HPXNXFOXTDKCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-12-3-2-4-13(9-12)5-8-17(24)23-15-11-27-19(18(15)20(25)26)14-6-7-16(21)22-10-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid?
2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 400.89 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-4-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).