3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C19H14ClNO3S2 — CID 53032368

IUPAC3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1CC(c2cccc(Cl)c2)c2scc(S(=O)(=O)c3ccccc3)c2N1
InChIInChI=1S/C19H14ClNO3S2/c20-13-6-4-5-12(9-13)15-10-17(22)21-18-16(11-25-19(15)18)26(23,24)14-7-2-1-3-8-14/h1-9,11,15H,10H2,(H,21,22)
InChIKeyLPULYMOIOZWAFU-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.71
Rot. Bonds3

About 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53032368) has the molecular formula C19H14ClNO3S2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53032368
Molecular FormulaC19H14ClNO3S2
Molecular Weight403.91 g/mol
Exact Mass403.01
IUPAC Name3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1CC(c2cccc(Cl)c2)c2scc(S(=O)(=O)c3ccccc3)c2N1
InChIInChI=1S/C19H14ClNO3S2/c20-13-6-4-5-12(9-13)15-10-17(22)21-18-16(11-25-19(15)18)26(23,24)14-7-2-1-3-8-14/h1-9,11,15H,10H2,(H,21,22)
InChIKeyLPULYMOIOZWAFU-UHFFFAOYSA-N
XLogP4.71
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53032368) is 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is O=C1CC(c2cccc(Cl)c2)c2scc(S(=O)(=O)c3ccccc3)c2N1.
What is the InChIKey of 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is LPULYMOIOZWAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S2/c20-13-6-4-5-12(9-13)15-10-17(22)21-18-16(11-25-19(15)18)26(23,24)14-7-2-1-3-8-14/h1-9,11,15H,10H2,(H,21,22).
What are the key properties of 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 403.91 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53032368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).