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

C21H17NO5S2 — CID 53047390

IUPAC4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H17NO5S2/c1-12-2-8-15(9-3-12)29(26,27)17-11-28-20-16(10-18(23)22-19(17)20)13-4-6-14(7-5-13)21(24)25/h2-9,11,16H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyPAMIXZCODAYLAG-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.06
Rot. Bonds4

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

4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid (PubChem CID 53047390) has the molecular formula C21H17NO5S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid
PubChem CID53047390
Molecular FormulaC21H17NO5S2
Molecular Weight427.50 g/mol
Exact Mass427.05
IUPAC Name4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H17NO5S2/c1-12-2-8-15(9-3-12)29(26,27)17-11-28-20-16(10-18(23)22-19(17)20)13-4-6-14(7-5-13)21(24)25/h2-9,11,16H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyPAMIXZCODAYLAG-UHFFFAOYSA-N
XLogP4.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid?
The IUPAC name of 4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid (CID 53047390) is 4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid is Cc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid?
The InChIKey is PAMIXZCODAYLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S2/c1-12-2-8-15(9-3-12)29(26,27)17-11-28-20-16(10-18(23)22-19(17)20)13-4-6-14(7-5-13)21(24)25/h2-9,11,16H,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid?
4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 53047390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).