1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea

C100H99Cl4N23O17S8 — CID 159382045

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 159382045) has the molecular formula C100H99Cl4N23O17S8 and a molecular weight of 2293.38 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 159382045
• Molecular Formula: C100H99Cl4N23O17S8
• Molecular Weight: 2293.38 g/mol
• Exact Mass: 2289.41
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-n2ccc3c4c(ccc3c2=O)NCC4)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCCN4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCCN4CCCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCCN4CCOCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C27H29ClN6O4S2.C26H27ClN6O5S2.C26H27ClN6O4S2.C21H16ClN5O4S2/c28-23-8-10-25(39-23)40(37,38)32-27(36)31-21-6-9-24(30-18-21)34-16-11-19-17-20(5-7-22(19)26(34)35)29-12-4-15-33-13-2-1-3-14-33;27-22-5-7-24(39-22)40(36,37)31-26(35)30-20-3-6-23(29-17-20)33-11-8-18-16-19(2-4-21(18)25(33)34)28-9-1-10-32-12-14-38-15-13-32;27-22-7-9-24(38-22)39(36,37)31-26(35)30-20-5-8-23(29-17-20)33-15-10-18-16-19(4-6-21(18)25(33)34)28-11-3-14-32-12-1-2-13-32;22-17-4-6-19(32-17)33(30,31)26-21(29)25-12-1-5-18(24-11-12)27-10-8-13-14-7-9-23-16(14)3-2-15(13)20(27)28/h5-11,16-18,29H,1-4,12-15H2,(H2,31,32,36);2-8,11,16-17,28H,1,9-10,12-15H2,(H2,30,31,35);4-10,15-17,28H,1-3,11-14H2,(H2,30,31,35);1-6,8,10-11,23H,7,9H2,(H2,25,26,29)
• InChIKey: LLAONDXTIGPNMT-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 507.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2293.38
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea (CID 159382045) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea is O=C(Nc1ccc(-n2ccc3c4c(ccc3c2=O)NCC4)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCCN4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCCN4CCCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCCN4CCOCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is LLAONDXTIGPNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O4S2.C26H27ClN6O5S2.C26H27ClN6O4S2.C21H16ClN5O4S2/c28-23-8-10-25(39-23)40(37,38)32-27(36)31-21-6-9-24(30-18-21)34-16-11-19-17-20(5-7-22(19)26(34)35)29-12-4-15-33-13-2-1-3-14-33;27-22-5-7-24(39-22)40(36,37)31-26(35)30-20-3-6-23(29-17-20)33-11-8-18-16-19(2-4-21(18)25(33)34)28-9-1-10-32-12-14-38-15-13-32;27-22-7-9-24(38-22)39(36,37)31-26(35)30-20-5-8-23(29-17-20)33-15-10-18-16-19(4-6-21(18)25(33)34)28-11-3-14-32-12-1-2-13-32;22-17-4-6-19(32-17)33(30,31)26-21(29)25-12-1-5-18(24-11-12)27-10-8-13-14-7-9-23-16(14)3-2-15(13)20(27)28/h5-11,16-18,29H,1-4,12-15H2,(H2,31,32,36);2-8,11,16-17,28H,1,9-10,12-15H2,(H2,30,31,35);4-10,15-17,28H,1-3,11-14H2,(H2,30,31,35);1-6,8,10-11,23H,7,9H2,(H2,25,26,29).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 2293.38 g/mol, XLogP of 16.73, 31 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-piperidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 159382045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).