1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea

C106H78Cl5F8N27O22S11 — CID 158426632

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea (PubChem CID 158426632) has the molecular formula C106H78Cl5F8N27O22S11 and a molecular weight of 2763.94 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea
• PubChem CID: 158426632
• Molecular Formula: C106H78Cl5F8N27O22S11
• Molecular Weight: 2763.94 g/mol
• Exact Mass: 2759.11
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea
• SMILES: C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4F)cnc3cc2N1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.O=C(Nc1ccc(-n2cnc3cc(NC4CC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3cc(NCC(F)(F)F)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H17ClFN5O4S2.C21H14ClF4N5O4S2.C21H14ClFN6O6S3.C21H16ClFN6O4S2.C21H17ClFN5O4S2/c23-19-7-8-20(34-19)35(32,33)28-22(31)27-13-4-6-18(16(24)9-13)29-11-25-17-10-14(26-12-1-2-12)3-5-15(17)21(29)30;22-17-5-6-18(36-17)37(34,35)30-20(33)29-12-2-4-16(14(23)7-12)31-10-28-15-8-11(27-9-21(24,25)26)1-3-13(15)19(31)32;1-10-25-15-8-14-12(7-17(15)37(32,33)27-10)20(30)29(9-24-14)16-3-2-11(6-13(16)23)26-21(31)28-38(34,35)19-5-4-18(22)36-19;1-25-19(24)11-2-4-13-15(8-11)26-10-29(20(13)30)16-5-3-12(9-14(16)23)27-21(31)28-35(32,33)18-7-6-17(22)34-18;1-27(2)13-4-5-14-16(10-13)24-11-28(20(14)29)17-6-3-12(9-15(17)23)25-21(30)26-34(31,32)19-8-7-18(22)33-19/h3-12,26H,1-2H2,(H2,27,28,31);1-8,10,27H,9H2,(H2,29,30,33);2-9H,1H3,(H,25,27)(H2,26,28,31);2-10H,1H3,(H2,24,25)(H2,27,28,31);3-11H,1-2H3,(H2,25,26,30)
• InChIKey: HBDADRKFYVOSOB-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 675.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2763.94
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	14
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)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea (CID 158426632) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4F)cnc3cc2N1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.O=C(Nc1ccc(-n2cnc3cc(NC4CC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3cc(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)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

The InChIKey is HBDADRKFYVOSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O4S2.C21H14ClF4N5O4S2.C21H14ClFN6O6S3.C21H16ClFN6O4S2.C21H17ClFN5O4S2/c23-19-7-8-20(34-19)35(32,33)28-22(31)27-13-4-6-18(16(24)9-13)29-11-25-17-10-14(26-12-1-2-12)3-5-15(17)21(29)30;22-17-5-6-18(36-17)37(34,35)30-20(33)29-12-2-4-16(14(23)7-12)31-10-28-15-8-11(27-9-21(24,25)26)1-3-13(15)19(31)32;1-10-25-15-8-14-12(7-17(15)37(32,33)27-10)20(30)29(9-24-14)16-3-2-11(6-13(16)23)26-21(31)28-38(34,35)19-5-4-18(22)36-19;1-25-19(24)11-2-4-13-15(8-11)26-10-29(20(13)30)16-5-3-12(9-14(16)23)27-21(31)28-35(32,33)18-7-6-17(22)34-18;1-27(2)13-4-5-14-16(10-13)24-11-28(20(14)29)17-6-3-12(9-15(17)23)25-21(30)26-34(31,32)19-8-7-18(22)33-19/h3-12,26H,1-2H2,(H2,27,28,31);1-8,10,27H,9H2,(H2,29,30,33);2-9H,1H3,(H,25,27)(H2,26,28,31);2-10H,1H3,(H2,24,25)(H2,27,28,31);3-11H,1-2H3,(H2,25,26,30).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea has a molecular weight of 2763.94 g/mol, XLogP of 19.23, 26 rotatable bonds, 14 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)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(3-methyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 158426632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).