3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate

C42H36Cl2F2N10O11S4 — CID 158967302

About 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate

3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate (PubChem CID 158967302) has the molecular formula C42H36Cl2F2N10O11S4 and a molecular weight of 1093.98 g/mol. Its IUPAC name is 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate
• PubChem CID: 158967302
• Molecular Formula: C42H36Cl2F2N10O11S4
• Molecular Weight: 1093.98 g/mol
• Exact Mass: 1092.08
• IUPAC Name: 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate
• SMILES: CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1.CNc1cc2[nH]c(=O)n(-c3ccc(N)cc3)c(=O)c2cc1F.CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
• InChI: InChI=1S/C20H15ClFN5O5S2.C15H13FN4O2.C7H8ClNO4S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17;1-18-13-7-12-10(6-11(13)16)14(21)20(15(22)19-12)9-4-2-8(17)3-5-9;1-2-13-7(10)9-15(11,12)6-4-3-5(8)14-6/h2-9,23H,1H3,(H,25,30)(H2,24,26,29);2-7,18H,17H2,1H3,(H,19,22);3-4H,2H2,1H3,(H,9,10)
• InChIKey: JNJFNGNVSGBJMC-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 307.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1093.98
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate?

The IUPAC name of 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate (CID 158967302) is 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate.

What is the SMILES notation for 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate?

The canonical SMILES for 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate is CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1.CNc1cc2[nH]c(=O)n(-c3ccc(N)cc3)c(=O)c2cc1F.CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.

What is the InChIKey of 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate?

The InChIKey is JNJFNGNVSGBJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O5S2.C15H13FN4O2.C7H8ClNO4S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17;1-18-13-7-12-10(6-11(13)16)14(21)20(15(22)19-12)9-4-2-8(17)3-5-9;1-2-13-7(10)9-15(11,12)6-4-3-5(8)14-6/h2-9,23H,1H3,(H,25,30)(H2,24,26,29);2-7,18H,17H2,1H3,(H,19,22);3-4H,2H2,1H3,(H,9,10).

What are the key properties of 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate?

3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate has a molecular weight of 1093.98 g/mol, XLogP of 6.36, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;ethyl N-(5-chlorothiophen-2-yl)sulfonylcarbamate is sourced from PubChem (CID 158967302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).