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

C20H14ClN3O6S2 — CID 164968009

IUPAC5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESCN(c1ccncc1)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C20H14ClN3O6S2/c1-23(12-4-6-22-7-5-12)32(29,30)13-2-3-14(21)15(9-13)24-16(25)8-11-10-31-18(20(27)28)17(11)19(24)26/h2-7,9-10H,8H2,1H3,(H,27,28)
InChIKeyCSTITOVFERRBBJ-UHFFFAOYSA-N
MW491.93 g/mol
LogP3.05
Rot. Bonds5

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

5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 164968009) has the molecular formula C20H14ClN3O6S2 and a molecular weight of 491.93 g/mol. Its IUPAC name is 5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
PubChem CID164968009
Molecular FormulaC20H14ClN3O6S2
Molecular Weight491.93 g/mol
Exact Mass491.00
IUPAC Name5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESCN(c1ccncc1)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C20H14ClN3O6S2/c1-23(12-4-6-22-7-5-12)32(29,30)13-2-3-14(21)15(9-13)24-16(25)8-11-10-31-18(20(27)28)17(11)19(24)26/h2-7,9-10H,8H2,1H3,(H,27,28)
InChIKeyCSTITOVFERRBBJ-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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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 164968009) is 5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is CN(c1ccncc1)S(=O)(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1.
What is the InChIKey of 5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The InChIKey is CSTITOVFERRBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O6S2/c1-23(12-4-6-22-7-5-12)32(29,30)13-2-3-14(21)15(9-13)24-16(25)8-11-10-31-18(20(27)28)17(11)19(24)26/h2-7,9-10H,8H2,1H3,(H,27,28).
What are the key properties of 5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
5-[2-chloro-5-[methyl(pyridin-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-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-4-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 164968009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).