4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid

C20H15NO5S2 — CID 95061598

IUPAC4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid
SMILESO=C1C[C@H](c2ccc(C(=O)O)cc2)c2scc(S(=O)(=O)c3ccccc3)c2N1
InChIInChI=1S/C20H15NO5S2/c22-17-10-15(12-6-8-13(9-7-12)20(23)24)19-18(21-17)16(11-27-19)28(25,26)14-4-2-1-3-5-14/h1-9,11,15H,10H2,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyWRMWZIGEJAJRRV-OAHLLOKOSA-N
MW413.48 g/mol
LogP3.75
Rot. Bonds4

About 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid

4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid (PubChem CID 95061598) has the molecular formula C20H15NO5S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid
PubChem CID95061598
Molecular FormulaC20H15NO5S2
Molecular Weight413.48 g/mol
Exact Mass413.04
IUPAC Name4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid
SMILESO=C1C[C@H](c2ccc(C(=O)O)cc2)c2scc(S(=O)(=O)c3ccccc3)c2N1
InChIInChI=1S/C20H15NO5S2/c22-17-10-15(12-6-8-13(9-7-12)20(23)24)19-18(21-17)16(11-27-19)28(25,26)14-4-2-1-3-5-14/h1-9,11,15H,10H2,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyWRMWZIGEJAJRRV-OAHLLOKOSA-N
XLogP3.75
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid with MolForge

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Related Compounds

4-[(7S)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid
CID 95061599
4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid
CID 53047390
(7R)-3-(benzenesulfonyl)-7-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055136
(7R)-3-(4-chlorophenyl)sulfonyl-7-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42559093
3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032368
(7S)-3-(benzenesulfonyl)-7-(3-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055175
4-[(7R)-3-(2-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid
CID 94086361
3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047313
(7R)-7-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055251
2-[4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]-2-methoxyphenoxy]acetamide
CID 95061569
3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53003505
3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032354

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid?
The IUPAC name of 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid (CID 95061598) is 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid.
What is the SMILES notation for 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid?
The canonical SMILES for 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid is O=C1C[C@H](c2ccc(C(=O)O)cc2)c2scc(S(=O)(=O)c3ccccc3)c2N1.
What is the InChIKey of 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid?
The InChIKey is WRMWZIGEJAJRRV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H15NO5S2/c22-17-10-15(12-6-8-13(9-7-12)20(23)24)19-18(21-17)16(11-27-19)28(25,26)14-4-2-1-3-5-14/h1-9,11,15H,10H2,(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid?
4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid has a molecular weight of 413.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 95061598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).