(7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C20H15F2NO3S2 — CID 95055345

IUPAC(7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCc1cccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2cc(F)ccc2F)c1
InChIInChI=1S/C20H15F2NO3S2/c1-11-3-2-4-13(7-11)28(25,26)17-10-27-20-15(9-18(24)23-19(17)20)14-8-12(21)5-6-16(14)22/h2-8,10,15H,9H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyVDVQVERSYHRLCY-HNNXBMFYSA-N
MW419.47 g/mol
LogP4.64
Rot. Bonds3

About (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95055345) has the molecular formula C20H15F2NO3S2 and a molecular weight of 419.47 g/mol. Its IUPAC name is (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95055345
Molecular FormulaC20H15F2NO3S2
Molecular Weight419.47 g/mol
Exact Mass419.05
IUPAC Name(7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCc1cccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2cc(F)ccc2F)c1
InChIInChI=1S/C20H15F2NO3S2/c1-11-3-2-4-13(7-11)28(25,26)17-10-27-20-15(9-18(24)23-19(17)20)14-8-12(21)5-6-16(14)22/h2-8,10,15H,9H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyVDVQVERSYHRLCY-HNNXBMFYSA-N
XLogP4.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2,4-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032448
(7S)-7-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055235
(7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95062019
(7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055328
7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032411
7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047524
(7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061988
(7S)-7-(2-fluorophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055303
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061996
(7S)-7-(2,5-difluorophenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086334
(7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061710
3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53003505

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95055345) is (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is Cc1cccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2cc(F)ccc2F)c1.
What is the InChIKey of (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is VDVQVERSYHRLCY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15F2NO3S2/c1-11-3-2-4-13(7-11)28(25,26)17-10-27-20-15(9-18(24)23-19(17)20)14-8-12(21)5-6-16(14)22/h2-8,10,15H,9H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 419.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,5-difluorophenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95055345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).