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

C106H83Cl5F3N27O27S11 — CID 159050680

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea (PubChem CID 159050680) has the molecular formula C106H83Cl5F3N27O27S11 and a molecular weight of 2753.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea
• PubChem CID: 159050680
• Molecular Formula: C106H83Cl5F3N27O27S11
• Molecular Weight: 2753.99 g/mol
• Exact Mass: 2749.13
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea
• SMILES: C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cn1)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1)C3=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cn1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H18ClN5O5S2.C21H15ClF3N5O5S2.C21H15ClN6O7S3.C21H17ClN6O5S2.C21H18ClN5O5S2/c23-17-6-8-20(34-17)35(32,33)27-22(31)26-15-4-7-18(24-11-15)28-19(29)10-12-9-14(25-13-1-2-13)3-5-16(12)21(28)30;22-15-4-6-18(36-15)37(34,35)29-20(33)28-13-2-5-16(26-9-13)30-17(31)8-11-7-12(27-10-21(23,24)25)1-3-14(11)19(30)32;1-10-24-14-6-11-7-18(29)28(20(30)13(11)8-15(14)37(32,33)26-10)17-4-2-12(9-23-17)25-21(31)27-38(34,35)19-5-3-16(22)36-19;1-24-19(23)11-2-4-14-12(8-11)9-17(29)28(20(14)30)16-6-3-13(10-25-16)26-21(31)27-35(32,33)18-7-5-15(22)34-18;1-26(2)14-4-5-15-12(9-14)10-18(28)27(20(15)29)17-7-3-13(11-23-17)24-21(30)25-34(31,32)19-8-6-16(22)33-19/h3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);2-6,8-9H,7H2,1H3,(H,24,26)(H2,25,27,31);2-8,10H,9H2,1H3,(H2,23,24)(H2,26,27,31);3-9,11H,10H2,1-2H3,(H2,24,25,30)
• InChIKey: JXFNNUGGGIBIBM-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 751.91 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	2753.99
LogP ≤ 5	15.66
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea (CID 159050680) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea is C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cn1)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1)C3=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cn1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(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-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea?

The InChIKey is JXFNNUGGGIBIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O5S2.C21H15ClF3N5O5S2.C21H15ClN6O7S3.C21H17ClN6O5S2.C21H18ClN5O5S2/c23-17-6-8-20(34-17)35(32,33)27-22(31)26-15-4-7-18(24-11-15)28-19(29)10-12-9-14(25-13-1-2-13)3-5-16(12)21(28)30;22-15-4-6-18(36-15)37(34,35)29-20(33)28-13-2-5-16(26-9-13)30-17(31)8-11-7-12(27-10-21(23,24)25)1-3-14(11)19(30)32;1-10-24-14-6-11-7-18(29)28(20(30)13(11)8-15(14)37(32,33)26-10)17-4-2-12(9-23-17)25-21(31)27-38(34,35)19-5-3-16(22)36-19;1-24-19(23)11-2-4-14-12(8-11)9-17(29)28(20(14)30)16-6-3-13(10-25-16)26-21(31)27-35(32,33)18-7-5-15(22)34-18;1-26(2)14-4-5-15-12(9-14)10-18(28)27(20(15)29)17-7-3-13(11-23-17)24-21(30)25-34(31,32)19-8-6-16(22)33-19/h3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);2-6,8-9H,7H2,1H3,(H,24,26)(H2,25,27,31);2-8,10H,9H2,1H3,(H2,23,24)(H2,26,27,31);3-9,11H,10H2,1-2H3,(H2,24,25,30).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea has a molecular weight of 2753.99 g/mol, XLogP of 15.66, 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-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea is sourced from PubChem (CID 159050680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).