1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea

C23H19ClN4O5S2 — CID 20800181

About 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea

1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea (PubChem CID 20800181) has the molecular formula C23H19ClN4O5S2 and a molecular weight of 531.02 g/mol. Its IUPAC name is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea
• PubChem CID: 20800181
• Molecular Formula: C23H19ClN4O5S2
• Molecular Weight: 531.02 g/mol
• Exact Mass: 530.05
• IUPAC Name: 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea
• SMILES: Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4c(ccc5c4CCN5)C3=O)cc2)cc1Cl
• InChI: InChI=1S/C23H19ClN4O5S2/c1-12-18(24)11-21(34-12)35(32,33)27-23(31)26-13-2-4-14(5-3-13)28-20(29)10-17-15-8-9-25-19(15)7-6-16(17)22(28)30/h2-7,11,25H,8-10H2,1H3,(H2,26,27,31)
• InChIKey: ZKQYPLCAVKPYPA-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.02
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea?

The IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea (CID 20800181) is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea.

What is the SMILES notation for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea?

The canonical SMILES for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea is Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4c(ccc5c4CCN5)C3=O)cc2)cc1Cl.

What is the InChIKey of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea?

The InChIKey is ZKQYPLCAVKPYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5S2/c1-12-18(24)11-21(34-12)35(32,33)27-23(31)26-13-2-4-14(5-3-13)28-20(29)10-17-15-8-9-25-19(15)7-6-16(17)22(28)30/h2-7,11,25H,8-10H2,1H3,(H2,26,27,31).

What are the key properties of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea?

1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea has a molecular weight of 531.02 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea is sourced from PubChem (CID 20800181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).