1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C21H15FN6O4S2 — CID 20799348

IUPAC1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C#N)c2c1
InChIInChI=1S/C21H15FN6O4S2/c1-24-13-2-4-15-16(8-13)12(9-23)11-28(20(15)29)18-6-3-14(10-25-18)26-21(30)27-34(31,32)19-7-5-17(22)33-19/h2-8,10-11,24H,1H3,(H2,26,27,30)
InChIKeyFSODBZMNIOGDJQ-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.01
Rot. Bonds5

About 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799348) has the molecular formula C21H15FN6O4S2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799348
Molecular FormulaC21H15FN6O4S2
Molecular Weight498.52 g/mol
Exact Mass498.06
IUPAC Name1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C#N)c2c1
InChIInChI=1S/C21H15FN6O4S2/c1-24-13-2-4-15-16(8-13)12(9-23)11-28(20(15)29)18-6-3-14(10-25-18)26-21(30)27-34(31,32)19-7-5-17(22)33-19/h2-8,10-11,24H,1H3,(H2,26,27,30)
InChIKeyFSODBZMNIOGDJQ-UHFFFAOYSA-N
XLogP3.01
TPSA145.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799348) is 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C#N)c2c1.
What is the InChIKey of 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is FSODBZMNIOGDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O4S2/c1-24-13-2-4-15-16(8-13)12(9-23)11-28(20(15)29)18-6-3-14(10-25-18)26-21(30)27-34(31,32)19-7-5-17(22)33-19/h2-8,10-11,24H,1H3,(H2,26,27,30).
What are the key properties of 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 498.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).