1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea

C103H72BrCl6F8N27O27S11 — CID 157472615

About 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea

1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea (PubChem CID 157472615) has the molecular formula C103H72BrCl6F8N27O27S11 and a molecular weight of 2917.21 g/mol. Its IUPAC name is 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea
• PubChem CID: 157472615
• Molecular Formula: C103H72BrCl6F8N27O27S11
• Molecular Weight: 2917.21 g/mol
• Exact Mass: 2910.92
• IUPAC Name: 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea
• SMILES: C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4F)c(=O)[nH]c3cc2N1.CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Br.CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCC(F)(F)F)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C21H14ClF4N5O5S2.C21H14ClFN6O7S3.C21H16ClFN6O5S2.C20H14BrClFN5O5S2.C20H14Cl2FN5O5S2/c22-16-5-6-17(37-16)38(35,36)30-19(33)28-11-2-4-15(13(23)7-11)31-18(32)12-3-1-10(27-9-21(24,25)26)8-14(12)29-20(31)34;1-9-24-14-8-13-11(7-16(14)38(33,34)27-9)19(30)29(21(32)26-13)15-3-2-10(6-12(15)23)25-20(31)28-39(35,36)18-5-4-17(22)37-18;1-25-18(24)10-2-4-12-14(8-10)27-21(32)29(19(12)30)15-5-3-11(9-13(15)23)26-20(31)28-36(33,34)17-7-6-16(22)35-17;2*1-24-14-8-13-10(7-11(14)21)18(29)28(20(31)26-13)15-3-2-9(6-12(15)23)25-19(30)27-35(32,33)17-5-4-16(22)34-17/h1-8,27H,9H2,(H,29,34)(H2,28,30,33);2-8H,1H3,(H,24,27)(H,26,32)(H2,25,28,31);2-9H,1H3,(H2,24,25)(H,27,32)(H2,26,28,31);2*2-8,24H,1H3,(H,26,31)(H2,25,27,30)
• InChIKey: BVFJXTFLLADZBS-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 783.65 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2917.21
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea?

The IUPAC name of 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea (CID 157472615) is 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea?

The canonical SMILES for 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4F)c(=O)[nH]c3cc2N1.CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Br.CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCC(F)(F)F)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea?

The InChIKey is BVFJXTFLLADZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O5S2.C21H14ClFN6O7S3.C21H16ClFN6O5S2.C20H14BrClFN5O5S2.C20H14Cl2FN5O5S2/c22-16-5-6-17(37-16)38(35,36)30-19(33)28-11-2-4-15(13(23)7-11)31-18(32)12-3-1-10(27-9-21(24,25)26)8-14(12)29-20(31)34;1-9-24-14-8-13-11(7-16(14)38(33,34)27-9)19(30)29(21(32)26-13)15-3-2-10(6-12(15)23)25-20(31)28-39(35,36)18-5-4-17(22)37-18;1-25-18(24)10-2-4-12-14(8-10)27-21(32)29(19(12)30)15-5-3-11(9-13(15)23)26-20(31)28-36(33,34)17-7-6-16(22)35-17;2*1-24-14-8-13-10(7-11(14)21)18(29)28(20(31)26-13)15-3-2-9(6-12(15)23)25-19(30)27-35(32,33)17-5-4-16(22)34-17/h1-8,27H,9H2,(H,29,34)(H2,28,30,33);2-8H,1H3,(H,24,27)(H,26,32)(H2,25,28,31);2-9H,1H3,(H2,24,25)(H,27,32)(H2,26,28,31);2*2-8,24H,1H3,(H,26,31)(H2,25,27,30).

What are the key properties of 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea?

1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea has a molecular weight of 2917.21 g/mol, XLogP of 16.56, 25 rotatable bonds, 20 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-bromo-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea is sourced from PubChem (CID 157472615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).