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

C23H20FNO5S — CID 95061110

IUPAC(7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1
InChIInChI=1S/C23H20FNO5S/c1-3-30-20-14(5-4-6-16(20)29-2)15-11-17(26)25-19-18(12-7-9-13(24)10-8-12)22(23(27)28)31-21(15)19/h4-10,15H,3,11H2,1-2H3,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyIKCRKLYOGJRWCO-HNNXBMFYSA-N
MW441.48 g/mol
LogP5.13
Rot. Bonds6

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

(7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061110) has the molecular formula C23H20FNO5S and a molecular weight of 441.48 g/mol. Its IUPAC name is (7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID95061110
Molecular FormulaC23H20FNO5S
Molecular Weight441.48 g/mol
Exact Mass441.10
IUPAC Name(7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1
InChIInChI=1S/C23H20FNO5S/c1-3-30-20-14(5-4-6-16(20)29-2)15-11-17(26)25-19-18(12-7-9-13(24)10-8-12)22(23(27)28)31-21(15)19/h4-10,15H,3,11H2,1-2H3,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyIKCRKLYOGJRWCO-HNNXBMFYSA-N
XLogP5.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061369
(7S)-7-(3-methoxy-2-propoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060788
(7R)-3-(4-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061163
3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764681
(7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413825
(7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061207
(7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061002
(7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060872
(7S)-7-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061198
(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086523
7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046912
(7S)-3-(3-fluorophenyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061480

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061110) is (7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(F)cc1.
What is the InChIKey of (7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is IKCRKLYOGJRWCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20FNO5S/c1-3-30-20-14(5-4-6-16(20)29-2)15-11-17(26)25-19-18(12-7-9-13(24)10-8-12)22(23(27)28)31-21(15)19/h4-10,15H,3,11H2,1-2H3,(H,25,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).