1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C23H18Cl2N4O4S2 — CID 20800220

About 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20800220) has the molecular formula C23H18Cl2N4O4S2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• PubChem CID: 20800220
• Molecular Formula: C23H18Cl2N4O4S2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.01
• IUPAC Name: 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• SMILES: CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4Cl)c(=O)c3cc2C1
• InChI: InChI=1S/C23H18Cl2N4O4S2/c1-28-11-14-8-13-6-7-29(22(30)17(13)9-15(14)12-28)19-3-2-16(10-18(19)24)26-23(31)27-35(32,33)21-5-4-20(25)34-21/h2-10H,11-12H2,1H3,(H2,26,27,31)
• InChIKey: WCVOASBIIKMJRO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20800220) is 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4Cl)c(=O)c3cc2C1.

What is the InChIKey of 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The InChIKey is WCVOASBIIKMJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O4S2/c1-28-11-14-8-13-6-7-29(22(30)17(13)9-15(14)12-28)19-3-2-16(10-18(19)24)26-23(31)27-35(32,33)21-5-4-20(25)34-21/h2-10H,11-12H2,1H3,(H2,26,27,31).

What are the key properties of 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 549.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20800220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).