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

C20H17NO4S2 — CID 53003505

IUPAC3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccccc1C1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21
InChIInChI=1S/C20H17NO4S2/c1-25-16-10-6-5-9-14(16)15-11-18(22)21-19-17(12-26-20(15)19)27(23,24)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,21,22)
InChIKeyYGUNEVJAOKGLON-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.06
Rot. Bonds4

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

3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53003505) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53003505
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC Name3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccccc1C1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21
InChIInChI=1S/C20H17NO4S2/c1-25-16-10-6-5-9-14(16)15-11-18(22)21-19-17(12-26-20(15)19)27(23,24)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,21,22)
InChIKeyYGUNEVJAOKGLON-UHFFFAOYSA-N
XLogP4.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53003505) is 3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1ccccc1C1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21.
What is the InChIKey of 3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is YGUNEVJAOKGLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-25-16-10-6-5-9-14(16)15-11-18(22)21-19-17(12-26-20(15)19)27(23,24)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,21,22).
What are the key properties of 3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 399.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53003505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).