1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

C22H15Cl2N5O4S2 — CID 20799228

IUPAC1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C#N)c2c1
InChIInChI=1S/C22H15Cl2N5O4S2/c1-26-14-4-7-16-17(8-14)12(10-25)11-29(21(16)30)15-5-2-13(3-6-15)27-22(31)28-35(32,33)19-9-18(23)20(24)34-19/h2-9,11,26H,1H3,(H2,27,28,31)
InChIKeyVYAFCEDKLOYUGC-UHFFFAOYSA-N
MW548.43 g/mol
LogP4.78
Rot. Bonds5

About 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (PubChem CID 20799228) has the molecular formula C22H15Cl2N5O4S2 and a molecular weight of 548.43 g/mol. Its IUPAC name is 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
PubChem CID20799228
Molecular FormulaC22H15Cl2N5O4S2
Molecular Weight548.43 g/mol
Exact Mass546.99
IUPAC Name1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C#N)c2c1
InChIInChI=1S/C22H15Cl2N5O4S2/c1-26-14-4-7-16-17(8-14)12(10-25)11-29(21(16)30)15-5-2-13(3-6-15)27-22(31)28-35(32,33)19-9-18(23)20(24)34-19/h2-9,11,26H,1H3,(H2,27,28,31)
InChIKeyVYAFCEDKLOYUGC-UHFFFAOYSA-N
XLogP4.78
TPSA133.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (CID 20799228) is 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3)cc(C#N)c2c1.
What is the InChIKey of 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
The InChIKey is VYAFCEDKLOYUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N5O4S2/c1-26-14-4-7-16-17(8-14)12(10-25)11-29(21(16)30)15-5-2-13(3-6-15)27-22(31)28-35(32,33)19-9-18(23)20(24)34-19/h2-9,11,26H,1H3,(H2,27,28,31).
What are the key properties of 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea has a molecular weight of 548.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).