5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

C15H12ClNO3S — CID 91904104

IUPAC5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H12ClNO3S/c16-11-3-1-9(2-4-11)14(18)17-6-5-12-10(8-17)7-13(21-12)15(19)20/h1-4,7H,5-6,8H2,(H,19,20)
InChIKeyGQLUEYGFPYXPBO-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.30
Rot. Bonds2

About 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (PubChem CID 91904104) has the molecular formula C15H12ClNO3S and a molecular weight of 321.78 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
PubChem CID91904104
Molecular FormulaC15H12ClNO3S
Molecular Weight321.78 g/mol
Exact Mass321.02
IUPAC Name5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H12ClNO3S/c16-11-3-1-9(2-4-11)14(18)17-6-5-12-10(8-17)7-13(21-12)15(19)20/h1-4,7H,5-6,8H2,(H,19,20)
InChIKeyGQLUEYGFPYXPBO-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (CID 91904104) is 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is O=C(O)c1cc2c(s1)CCN(C(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is GQLUEYGFPYXPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-11-3-1-9(2-4-11)14(18)17-6-5-12-10(8-17)7-13(21-12)15(19)20/h1-4,7H,5-6,8H2,(H,19,20).
What are the key properties of 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 321.78 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 91904104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).