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

C20H17NO3S2 — CID 91226419

IUPAC3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one
SMILESCS(=O)(=O)c1cccc(-c2csc3c2C(=O)C(c2ccccc2)CN3)c1
InChIInChI=1S/C20H17NO3S2/c1-26(23,24)15-9-5-8-14(10-15)17-12-25-20-18(17)19(22)16(11-21-20)13-6-3-2-4-7-13/h2-10,12,16,21H,11H2,1H3
InChIKeyXTNLUJCJUHKOFM-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.21
Rot. Bonds3

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

3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one (PubChem CID 91226419) has the molecular formula C20H17NO3S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one
PubChem CID91226419
Molecular FormulaC20H17NO3S2
Molecular Weight383.49 g/mol
Exact Mass383.06
IUPAC Name3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one
SMILESCS(=O)(=O)c1cccc(-c2csc3c2C(=O)C(c2ccccc2)CN3)c1
InChIInChI=1S/C20H17NO3S2/c1-26(23,24)15-9-5-8-14(10-15)17-12-25-20-18(17)19(22)16(11-21-20)13-6-3-2-4-7-13/h2-10,12,16,21H,11H2,1H3
InChIKeyXTNLUJCJUHKOFM-UHFFFAOYSA-N
XLogP4.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one?
The IUPAC name of 3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one (CID 91226419) is 3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one is CS(=O)(=O)c1cccc(-c2csc3c2C(=O)C(c2ccccc2)CN3)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one?
The InChIKey is XTNLUJCJUHKOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S2/c1-26(23,24)15-9-5-8-14(10-15)17-12-25-20-18(17)19(22)16(11-21-20)13-6-3-2-4-7-13/h2-10,12,16,21H,11H2,1H3.
What are the key properties of 3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one?
3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one has a molecular weight of 383.49 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-5-phenyl-6,7-dihydro-5H-thieno[2,3-b]pyridin-4-one is sourced from PubChem (CID 91226419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).