1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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

C106H78Cl5F8N27O27S11 — CID 158437978

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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 158437978) has the molecular formula C106H78Cl5F8N27O27S11 and a molecular weight of 2843.94 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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: 158437978
• Molecular Formula: C106H78Cl5F8N27O27S11
• Molecular Weight: 2843.94 g/mol
• Exact Mass: 2839.08
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NC4CC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.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/C22H17ClFN5O5S2.C21H14ClF4N5O5S2.C21H14ClFN6O7S3.C21H16ClFN6O5S2.C21H17ClFN5O5S2/c23-18-7-8-19(35-18)36(33,34)28-21(31)26-12-4-6-17(15(24)9-12)29-20(30)14-5-3-13(25-11-1-2-11)10-16(14)27-22(29)32;22-16-5-6-17(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;1-27(2)12-4-5-13-15(10-12)25-21(31)28(19(13)29)16-6-3-11(9-14(16)23)24-20(30)26-35(32,33)18-8-7-17(22)34-18/h3-11,25H,1-2H2,(H,27,32)(H2,26,28,31);1-8,27H,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);3-10H,1-2H3,(H,25,31)(H2,24,26,30)
• InChIKey: HCLRMTULAPFTDM-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 774.86 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2843.94
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	19
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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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 158437978) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NC4CC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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 HCLRMTULAPFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O5S2.C21H14ClF4N5O5S2.C21H14ClFN6O7S3.C21H16ClFN6O5S2.C21H17ClFN5O5S2/c23-18-7-8-19(35-18)36(33,34)28-21(31)26-12-4-6-17(15(24)9-12)29-20(30)14-5-3-13(25-11-1-2-11)10-16(14)27-22(29)32;22-16-5-6-17(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;1-27(2)12-4-5-13-15(10-12)25-21(31)28(19(13)29)16-6-3-11(9-14(16)23)24-20(30)26-35(32,33)18-8-7-17(22)34-18/h3-11,25H,1-2H2,(H,27,32)(H2,26,28,31);1-8,27H,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);3-10H,1-2H3,(H,25,31)(H2,24,26,30).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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 2843.94 g/mol, XLogP of 15.70, 26 rotatable bonds, 19 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea;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 158437978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).