3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid

C14H13NO4S2 — CID 16778344

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C14H13NO4S2/c16-14(17)10-2-1-3-12(8-10)21(18,19)15-6-4-13-11(9-15)5-7-20-13/h1-3,5,7-8H,4,6,9H2,(H,16,17)
InChIKeyKOKBEXZEABMYFP-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.19
Rot. Bonds3

About 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid (PubChem CID 16778344) has the molecular formula C14H13NO4S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid
PubChem CID16778344
Molecular FormulaC14H13NO4S2
Molecular Weight323.39 g/mol
Exact Mass323.03
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C14H13NO4S2/c16-14(17)10-2-1-3-12(8-10)21(18,19)15-6-4-13-11(9-15)5-7-20-13/h1-3,5,7-8H,4,6,9H2,(H,16,17)
InChIKeyKOKBEXZEABMYFP-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid (CID 16778344) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid?
The InChIKey is KOKBEXZEABMYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c16-14(17)10-2-1-3-12(8-10)21(18,19)15-6-4-13-11(9-15)5-7-20-13/h1-3,5,7-8H,4,6,9H2,(H,16,17).
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid?
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid is sourced from PubChem (CID 16778344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).