1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C21H16FN5O5S2 — CID 20800169

About 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20800169) has the molecular formula C21H16FN5O5S2 and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
• PubChem CID: 20800169
• Molecular Formula: C21H16FN5O5S2
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.06
• IUPAC Name: 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3c(ccc4c3CCN4)C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C21H16FN5O5S2/c22-16-4-6-19(33-16)34(31,32)26-21(30)25-11-1-5-17(24-10-11)27-18(28)9-14-12-7-8-23-15(12)3-2-13(14)20(27)29/h1-6,10,23H,7-9H2,(H2,25,26,30)
• InChIKey: IRCUGFWANGWGOH-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20800169) is 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3c(ccc4c3CCN4)C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

The InChIKey is IRCUGFWANGWGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O5S2/c22-16-4-6-19(33-16)34(31,32)26-21(30)25-11-1-5-17(24-10-11)27-18(28)9-14-12-7-8-23-15(12)3-2-13(14)20(27)29/h1-6,10,23H,7-9H2,(H2,25,26,30).

What are the key properties of 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 501.52 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20800169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).