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

C27H20FNO4S — CID 26414710

IUPAC(7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1C[C@H](c2ccc(OCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C27H20FNO4S/c28-19-10-6-18(7-11-19)23-24-25(34-26(23)27(31)32)21(14-22(30)29-24)17-8-12-20(13-9-17)33-15-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H,29,30)(H,31,32)/t21-/m1/s1
InChIKeyTUKWLSRXTMVGKV-OAQYLSRUSA-N
MW473.53 g/mol
LogP6.31
Rot. Bonds6

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

(7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 26414710) has the molecular formula C27H20FNO4S and a molecular weight of 473.53 g/mol. Its IUPAC name is (7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID26414710
Molecular FormulaC27H20FNO4S
Molecular Weight473.53 g/mol
Exact Mass473.11
IUPAC Name(7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1C[C@H](c2ccc(OCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C27H20FNO4S/c28-19-10-6-18(7-11-19)23-24-25(34-26(23)27(31)32)21(14-22(30)29-24)17-8-12-20(13-9-17)33-15-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H,29,30)(H,31,32)/t21-/m1/s1
InChIKeyTUKWLSRXTMVGKV-OAQYLSRUSA-N
XLogP6.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061258
7-(4-chlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764684
7-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047026
(7R)-5-oxo-3,7-diphenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26414172
(7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061016
7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046933
7-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047159
(7R)-7-(2-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413759
(7R)-7-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061283
(7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060942
3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764681
(7R)-5-oxo-3-phenyl-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060831

Frequently Asked Questions

What is the IUPAC name of (7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 26414710) is (7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1C[C@H](c2ccc(OCc3ccccc3)cc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1.
What is the InChIKey of (7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is TUKWLSRXTMVGKV-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H20FNO4S/c28-19-10-6-18(7-11-19)23-24-25(34-26(23)27(31)32)21(14-22(30)29-24)17-8-12-20(13-9-17)33-15-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H,29,30)(H,31,32)/t21-/m1/s1.
What are the key properties of (7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(4-fluorophenyl)-5-oxo-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 26414710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).