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

IUPAC1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESC1CNC2=C1C3=C(C=C2)C(=O)N(C(=O)C3)C4=NC=C(C=C4)NC(=O)NS(=O)(=O)C5=CC=C(S5)F
InChIInChI=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)
InChIKeyIRCUGFWANGWGOH-UHFFFAOYSA-N
MW501.50 g/mol
LogP2.80
Rot. Bonds4

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 501.50 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 Name1-[6-(6,8-Dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20800169
Molecular FormulaC21H16FN5O5S2
Molecular Weight501.50 g/mol
Exact Mass501.06
IUPAC Name1-[6-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESC1CNC2=C1C3=C(C=C2)C(=O)N(C(=O)C3)C4=NC=C(C=C4)NC(=O)NS(=O)(=O)C5=CC=C(S5)F
InChIInChI=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)
InChIKeyIRCUGFWANGWGOH-UHFFFAOYSA-N
XLogP2.80
TPSA174.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity946

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[6-(6,8-Dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-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

Related Compounds

1-(5-Chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 11191404
1-(5-Chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-pyridinyl]urea
CID 11375612
1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea
CID 20799331
1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799338
1-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799339
1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]pyridin-3-yl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799340
1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799341
1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799342
1-[6-[1,3-dioxo-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799343
1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799345
1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799346
1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]pyridin-3-yl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799347

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 C1CNC2=C1C3=C(C=C2)C(=O)N(C(=O)C3)C4=NC=C(C=C4)NC(=O)NS(=O)(=O)C5=CC=C(S5)F.
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 501.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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).