(7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C20H12BrF2NO3S — CID 95061432

IUPAC(7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1C[C@@H](c2ccc(F)c(Br)c2)c2sc(C(=O)O)c(-c3cccc(F)c3)c2N1
InChIInChI=1S/C20H12BrF2NO3S/c21-13-7-9(4-5-14(13)23)12-8-15(25)24-17-16(10-2-1-3-11(22)6-10)19(20(26)27)28-18(12)17/h1-7,12H,8H2,(H,24,25)(H,26,27)/t12-/m0/s1
InChIKeyKLWSXSNFHZOHMK-LBPRGKRZSA-N
MW464.29 g/mol
LogP5.63
Rot. Bonds3

About (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

(7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061432) has the molecular formula C20H12BrF2NO3S and a molecular weight of 464.29 g/mol. Its IUPAC name is (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID95061432
Molecular FormulaC20H12BrF2NO3S
Molecular Weight464.29 g/mol
Exact Mass462.97
IUPAC Name(7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1C[C@@H](c2ccc(F)c(Br)c2)c2sc(C(=O)O)c(-c3cccc(F)c3)c2N1
InChIInChI=1S/C20H12BrF2NO3S/c21-13-7-9(4-5-14(13)23)12-8-15(25)24-17-16(10-2-1-3-11(22)6-10)19(20(26)27)28-18(12)17/h1-7,12H,8H2,(H,24,25)(H,26,27)/t12-/m0/s1
InChIKeyKLWSXSNFHZOHMK-LBPRGKRZSA-N
XLogP5.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.29
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047237
3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047243
3-(3-fluorophenyl)-7-(3-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 52995579
7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047215
(7R)-7-(3-fluorophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061075
(7S)-7-(2-chloro-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061504
(7R)-3-(3-fluorophenyl)-5-oxo-7-(3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061485
3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047271
3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 52995954
7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046933
7-(2,4-difluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 42647437
(7R)-7-(2,4-difluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26433821

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061432) is (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1C[C@@H](c2ccc(F)c(Br)c2)c2sc(C(=O)O)c(-c3cccc(F)c3)c2N1.
What is the InChIKey of (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is KLWSXSNFHZOHMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H12BrF2NO3S/c21-13-7-9(4-5-14(13)23)12-8-15(25)24-17-16(10-2-1-3-11(22)6-10)19(20(26)27)28-18(12)17/h1-7,12H,8H2,(H,24,25)(H,26,27)/t12-/m0/s1.
What are the key properties of (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 464.29 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).