1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea

C105H80Cl6F3N27O22S11 — CID 157397053

About 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea

1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea (PubChem CID 157397053) has the molecular formula C105H80Cl6F3N27O22S11 and a molecular weight of 2694.41 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea
• PubChem CID: 157397053
• Molecular Formula: C105H80Cl6F3N27O22S11
• Molecular Weight: 2694.41 g/mol
• Exact Mass: 2689.10
• IUPAC Name: 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[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)cc3)cnc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4)cnc3cc2N1.CNc1cc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2cnc3cc(NC4CC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3cc(NCC(F)(F)F)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H18ClN5O4S2.C21H15ClF3N5O4S2.C21H15ClN6O6S3.C21H17ClN6O4S2.C20H15Cl2N5O4S2/c23-19-9-10-20(33-19)34(31,32)27-22(30)26-14-3-6-16(7-4-14)28-12-24-18-11-15(25-13-1-2-13)5-8-17(18)21(28)29;22-17-7-8-18(35-17)36(33,34)29-20(32)28-12-1-4-14(5-2-12)30-11-27-16-9-13(26-10-21(23,24)25)3-6-15(16)19(30)31;1-11-24-16-9-15-14(8-17(16)36(31,32)26-11)20(29)28(10-23-15)13-4-2-12(3-5-13)25-21(30)27-37(33,34)19-7-6-18(22)35-19;1-24-19(23)12-2-7-15-16(10-12)25-11-28(20(15)29)14-5-3-13(4-6-14)26-21(30)27-34(31,32)18-9-8-17(22)33-18;1-23-16-9-15-13(8-14(16)21)19(28)27(10-24-15)12-4-2-11(3-5-12)25-20(29)26-33(30,31)18-7-6-17(22)32-18/h3-13,25H,1-2H2,(H2,26,27,30);1-9,11,26H,10H2,(H2,28,29,32);2-10H,1H3,(H,24,26)(H2,25,27,30);2-11H,1H3,(H2,23,24)(H2,26,27,30);2-10,23H,1H3,(H2,25,26,29)
• InChIKey: BMRQTAVHWLNQQX-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 683.80 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2694.41
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	15
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-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

The IUPAC name of 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea (CID 157397053) is 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

The canonical SMILES for 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[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)cc3)cnc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4)cnc3cc2N1.CNc1cc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2cnc3cc(NC4CC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3cc(NCC(F)(F)F)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

The InChIKey is BMRQTAVHWLNQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S2.C21H15ClF3N5O4S2.C21H15ClN6O6S3.C21H17ClN6O4S2.C20H15Cl2N5O4S2/c23-19-9-10-20(33-19)34(31,32)27-22(30)26-14-3-6-16(7-4-14)28-12-24-18-11-15(25-13-1-2-13)5-8-17(18)21(28)29;22-17-7-8-18(35-17)36(33,34)29-20(32)28-12-1-4-14(5-2-12)30-11-27-16-9-13(26-10-21(23,24)25)3-6-15(16)19(30)31;1-11-24-16-9-15-14(8-17(16)36(31,32)26-11)20(29)28(10-23-15)13-4-2-12(3-5-13)25-21(30)27-37(33,34)19-7-6-18(22)35-19;1-24-19(23)12-2-7-15-16(10-12)25-11-28(20(15)29)14-5-3-13(4-6-14)26-21(30)27-34(31,32)18-9-8-17(22)33-18;1-23-16-9-15-13(8-14(16)21)19(28)27(10-24-15)12-4-2-11(3-5-12)25-20(29)26-33(30,31)18-7-6-17(22)32-18/h3-13,25H,1-2H2,(H2,26,27,30);1-9,11,26H,10H2,(H2,28,29,32);2-10H,1H3,(H,24,26)(H2,25,27,30);2-11H,1H3,(H2,23,24)(H2,26,27,30);2-10,23H,1H3,(H2,25,26,29).

What are the key properties of 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea?

1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea has a molecular weight of 2694.41 g/mol, XLogP of 19.17, 26 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(N'-methylcarbamimidoyl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[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-[4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 157397053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).