1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea

C99H100Cl4N24O17S8 — CID 158993522

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 158993522) has the molecular formula C99H100Cl4N24O17S8 and a molecular weight of 2296.39 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 158993522
• Molecular Formula: C99H100Cl4N24O17S8
• Molecular Weight: 2296.39 g/mol
• Exact Mass: 2292.42
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: CN(C)CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C26H27ClN6O4S2.C25H25ClN6O5S2.C25H25ClN6O4S2.C23H23ClN6O4S2/c27-22-7-9-24(38-22)39(36,37)31-26(35)30-20-5-8-23(29-17-20)33-14-10-18-16-19(4-6-21(18)25(33)34)28-11-15-32-12-2-1-3-13-32;26-21-4-6-23(38-21)39(35,36)30-25(34)29-19-2-5-22(28-16-19)32-9-7-17-15-18(1-3-20(17)24(32)33)27-8-10-31-11-13-37-14-12-31;26-21-6-8-23(37-21)38(35,36)30-25(34)29-19-4-7-22(28-16-19)32-13-9-17-15-18(3-5-20(17)24(32)33)27-10-14-31-11-1-2-12-31;1-29(2)12-10-25-16-3-5-18-15(13-16)9-11-30(22(18)31)20-7-4-17(14-26-20)27-23(32)28-36(33,34)21-8-6-19(24)35-21/h4-10,14,16-17,28H,1-3,11-13,15H2,(H2,30,31,35);1-7,9,15-16,27H,8,10-14H2,(H2,29,30,34);3-9,13,15-16,27H,1-2,10-12,14H2,(H2,29,30,34);3-9,11,13-14,25H,10,12H2,1-2H3,(H2,27,28,32)
• InChIKey: JQLMFYATEWMYQM-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 510.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.39
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea (CID 158993522) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea is CN(C)CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is JQLMFYATEWMYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4S2.C25H25ClN6O5S2.C25H25ClN6O4S2.C23H23ClN6O4S2/c27-22-7-9-24(38-22)39(36,37)31-26(35)30-20-5-8-23(29-17-20)33-14-10-18-16-19(4-6-21(18)25(33)34)28-11-15-32-12-2-1-3-13-32;26-21-4-6-23(38-21)39(35,36)30-25(34)29-19-2-5-22(28-16-19)32-9-7-17-15-18(1-3-20(17)24(32)33)27-8-10-31-11-13-37-14-12-31;26-21-6-8-23(37-21)38(35,36)30-25(34)29-19-4-7-22(28-16-19)32-13-9-17-15-18(3-5-20(17)24(32)33)27-10-14-31-11-1-2-12-31;1-29(2)12-10-25-16-3-5-18-15(13-16)9-11-30(22(18)31)20-7-4-17(14-26-20)27-23(32)28-36(33,34)21-8-6-19(24)35-21/h4-10,14,16-17,28H,1-3,11-13,15H2,(H2,30,31,35);1-7,9,15-16,27H,8,10-14H2,(H2,29,30,34);3-9,13,15-16,27H,1-2,10-12,14H2,(H2,29,30,34);3-9,11,13-14,25H,10,12H2,1-2H3,(H2,27,28,32).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 2296.39 g/mol, XLogP of 15.57, 32 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 158993522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).