5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid

C20H14ClN3O6S2 — CID 164949430

IUPAC5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid
SMILESCN(c1ccccn1)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3scc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C20H14ClN3O6S2/c1-23(16-4-2-3-7-22-16)32(29,30)11-5-6-13(21)14(8-11)24-17(25)9-15-18(19(24)26)12(10-31-15)20(27)28/h2-8,10H,9H2,1H3,(H,27,28)
InChIKeyAHZSWJZLZQIQQR-UHFFFAOYSA-N
MW491.93 g/mol
LogP3.05
Rot. Bonds5

About 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid

5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid (PubChem CID 164949430) has the molecular formula C20H14ClN3O6S2 and a molecular weight of 491.93 g/mol. Its IUPAC name is 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid
PubChem CID164949430
Molecular FormulaC20H14ClN3O6S2
Molecular Weight491.93 g/mol
Exact Mass491.00
IUPAC Name5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid
SMILESCN(c1ccccn1)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3scc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C20H14ClN3O6S2/c1-23(16-4-2-3-7-22-16)32(29,30)11-5-6-13(21)14(8-11)24-17(25)9-15-18(19(24)26)12(10-31-15)20(27)28/h2-8,10H,9H2,1H3,(H,27,28)
InChIKeyAHZSWJZLZQIQQR-UHFFFAOYSA-N
XLogP3.05
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid
CID 165092330
5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 164968009
5-[2-chloro-5-[(2-fluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 165064769
5-[2-chloro-5-[(2,4-difluorophenyl)-methylsulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 164991365
1-methyl-4-[methyl(pyridin-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 28740672
6-amino-5-chloro-N-methyl-N-pyridin-2-ylpyridine-3-sulfonamide
CID 64606792
3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 115328693
4-tert-butyl-N-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 4684252
5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 164955660
4-methoxy-N,3-dimethyl-N-pyridin-2-ylbenzenesulfonamide
CID 56816994
2-chloro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
CID 4836430
4-methoxy-N-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 47137196

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid (CID 164949430) is 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid is CN(c1ccccn1)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3scc(C(=O)O)c3C2=O)c1.
What is the InChIKey of 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid?
The InChIKey is AHZSWJZLZQIQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O6S2/c1-23(16-4-2-3-7-22-16)32(29,30)11-5-6-13(21)14(8-11)24-17(25)9-15-18(19(24)26)12(10-31-15)20(27)28/h2-8,10H,9H2,1H3,(H,27,28).
What are the key properties of 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid?
5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid has a molecular weight of 491.93 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 164949430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).