1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea

C101H78Cl5F3N32O27S11 — CID 159576478

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea (PubChem CID 159576478) has the molecular formula C101H78Cl5F3N32O27S11 and a molecular weight of 2758.93 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea
• PubChem CID: 159576478
• Molecular Formula: C101H78Cl5F3N32O27S11
• Molecular Weight: 2758.93 g/mol
• Exact Mass: 2754.10
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea
• SMILES: C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cn4)c(=O)[nH]c3cc2N1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NC4CC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCC(F)(F)F)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C21H17ClN6O5S2.C20H14ClF3N6O5S2.C20H14ClN7O7S3.C20H16ClN7O5S2.C20H17ClN6O5S2/c22-16-6-8-18(34-16)35(32,33)27-20(30)25-13-4-7-17(23-10-13)28-19(29)14-5-3-12(24-11-1-2-11)9-15(14)26-21(28)31;21-14-4-6-16(36-14)37(34,35)29-18(32)27-11-2-5-15(25-8-11)30-17(31)12-3-1-10(26-9-20(22,23)24)7-13(12)28-19(30)33;1-9-23-13-7-12-11(6-14(13)37(32,33)26-9)18(29)28(20(31)25-12)16-4-2-10(8-22-16)24-19(30)27-38(34,35)17-5-3-15(21)36-17;1-23-17(22)10-2-4-12-13(8-10)26-20(31)28(18(12)29)15-6-3-11(9-24-15)25-19(30)27-35(32,33)16-7-5-14(21)34-16;1-26(2)12-4-5-13-14(9-12)24-20(30)27(18(13)28)16-7-3-11(10-22-16)23-19(29)25-34(31,32)17-8-6-15(21)33-17/h3-11,24H,1-2H2,(H,26,31)(H2,25,27,30);1-8,26H,9H2,(H,28,33)(H2,27,29,32);2-8H,1H3,(H,23,26)(H,25,31)(H2,24,27,30);2-9H,1H3,(H2,22,23)(H,26,31)(H2,25,27,30);3-10H,1-2H3,(H,24,30)(H2,23,25,29)
• InChIKey: MILUXMWDVWEXAO-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 839.31 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 47
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2758.93
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	47

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-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea (CID 159576478) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cn4)c(=O)[nH]c3cc2N1.CN(C)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NC4CC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCC(F)(F)F)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea?

The InChIKey is MILUXMWDVWEXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O5S2.C20H14ClF3N6O5S2.C20H14ClN7O7S3.C20H16ClN7O5S2.C20H17ClN6O5S2/c22-16-6-8-18(34-16)35(32,33)27-20(30)25-13-4-7-17(23-10-13)28-19(29)14-5-3-12(24-11-1-2-11)9-15(14)26-21(28)31;21-14-4-6-16(36-14)37(34,35)29-18(32)27-11-2-5-15(25-8-11)30-17(31)12-3-1-10(26-9-20(22,23)24)7-13(12)28-19(30)33;1-9-23-13-7-12-11(6-14(13)37(32,33)26-9)18(29)28(20(31)25-12)16-4-2-10(8-22-16)24-19(30)27-38(34,35)17-5-3-15(21)36-17;1-23-17(22)10-2-4-12-13(8-10)26-20(31)28(18(12)29)15-6-3-11(9-24-15)25-19(30)27-35(32,33)16-7-5-14(21)34-16;1-26(2)12-4-5-13-14(9-12)24-20(30)27(18(13)28)16-7-3-11(10-22-16)23-19(29)25-34(31,32)17-8-6-15(21)33-17/h3-11,24H,1-2H2,(H,26,31)(H2,25,27,30);1-8,26H,9H2,(H,28,33)(H2,27,29,32);2-8H,1H3,(H,23,26)(H,25,31)(H2,24,27,30);2-9H,1H3,(H2,22,23)(H,26,31)(H2,25,27,30);3-10H,1-2H3,(H,24,30)(H2,23,25,29).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea has a molecular weight of 2758.93 g/mol, XLogP of 11.98, 26 rotatable bonds, 19 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea is sourced from PubChem (CID 159576478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).