(7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C19H13BrFNOS — CID 94086462

IUPAC(7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1C[C@@H](c2cccc(Br)c2)c2scc(-c3cccc(F)c3)c2N1
InChIInChI=1S/C19H13BrFNOS/c20-13-5-1-3-11(7-13)15-9-17(23)22-18-16(10-24-19(15)18)12-4-2-6-14(21)8-12/h1-8,10,15H,9H2,(H,22,23)/t15-/m0/s1
InChIKeyIRKCLAYXLKOKEQ-HNNXBMFYSA-N
MW402.29 g/mol
LogP5.79
Rot. Bonds2

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

(7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086462) has the molecular formula C19H13BrFNOS and a molecular weight of 402.29 g/mol. Its IUPAC name is (7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID94086462
Molecular FormulaC19H13BrFNOS
Molecular Weight402.29 g/mol
Exact Mass400.99
IUPAC Name(7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1C[C@@H](c2cccc(Br)c2)c2scc(-c3cccc(F)c3)c2N1
InChIInChI=1S/C19H13BrFNOS/c20-13-5-1-3-11(7-13)15-9-17(23)22-18-16(10-24-19(15)18)12-4-2-6-14(21)8-12/h1-8,10,15H,9H2,(H,22,23)/t15-/m0/s1
InChIKeyIRKCLAYXLKOKEQ-HNNXBMFYSA-N
XLogP5.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(3,5-difluorophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811465
(7S)-3-(3-fluorophenyl)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086391
3-(3-fluorophenyl)-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811519
(7S)-7-(2-chlorophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086467
(7R)-3-(3-fluorophenyl)-7-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086440
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086408
2-[4-[3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]phenoxy]acetamide
CID 50811535
7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811594
(7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086415
(7S)-7-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086133
3-(4-fluorophenyl)-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811673
(7R)-7-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086539

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086462) is (7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is O=C1C[C@@H](c2cccc(Br)c2)c2scc(-c3cccc(F)c3)c2N1.
What is the InChIKey of (7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is IRKCLAYXLKOKEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H13BrFNOS/c20-13-5-1-3-11(7-13)15-9-17(23)22-18-16(10-24-19(15)18)12-4-2-6-14(21)8-12/h1-8,10,15H,9H2,(H,22,23)/t15-/m0/s1.
What are the key properties of (7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 402.29 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-bromophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).