4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid

C20H16N2O5S2 — CID 142915511

IUPAC4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid
SMILESNC(=O)C1=CCC2=C(S1)c1ccccc1N(S(=O)(=O)c1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C20H16N2O5S2/c21-19(23)17-10-7-13-11-22(16-4-2-1-3-15(16)18(13)28-17)29(26,27)14-8-5-12(6-9-14)20(24)25/h1-6,8-10H,7,11H2,(H2,21,23)(H,24,25)
InChIKeyCWLXSDMUNUALJR-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.81
Rot. Bonds4

About 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid

4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid (PubChem CID 142915511) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid
PubChem CID142915511
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid
SMILESNC(=O)C1=CCC2=C(S1)c1ccccc1N(S(=O)(=O)c1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C20H16N2O5S2/c21-19(23)17-10-7-13-11-22(16-4-2-1-3-15(16)18(13)28-17)29(26,27)14-8-5-12(6-9-14)20(24)25/h1-6,8-10H,7,11H2,(H2,21,23)(H,24,25)
InChIKeyCWLXSDMUNUALJR-UHFFFAOYSA-N
XLogP2.81
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
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4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
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4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
5-(4-methylphenyl)sulfonyl-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylic acid
CID 68974373
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
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4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
ethyl 1-methyl-5-(4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 67505477

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid (CID 142915511) is 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid is NC(=O)C1=CCC2=C(S1)c1ccccc1N(S(=O)(=O)c1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid?
The InChIKey is CWLXSDMUNUALJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c21-19(23)17-10-7-13-11-22(16-4-2-1-3-15(16)18(13)28-17)29(26,27)14-8-5-12(6-9-14)20(24)25/h1-6,8-10H,7,11H2,(H2,21,23)(H,24,25).
What are the key properties of 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid?
4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamoyl-4,5-dihydrothiopyrano[3,2-c]quinolin-6-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 142915511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).