1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C103H96Cl8N20O17S8 — CID 157229265

IUPAC1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESCN1CCN=C1c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H27Cl2N5O4S2.C26H25Cl2N5O5S2.C26H25Cl2N5O4S2.C24H19Cl2N5O4S2/c28-22-17-20(31-27(36)32-40(37,38)25-9-8-24(29)39-25)5-7-23(22)34-14-10-18-16-19(4-6-21(18)26(34)35)30-11-15-33-12-2-1-3-13-33;27-21-16-19(30-26(35)31-40(36,37)24-6-5-23(28)39-24)2-4-22(21)33-9-7-17-15-18(1-3-20(17)25(33)34)29-8-10-32-11-13-38-14-12-32;27-21-16-19(30-26(35)31-39(36,37)24-8-7-23(28)38-24)4-6-22(21)33-13-9-17-15-18(3-5-20(17)25(33)34)29-10-14-32-11-1-2-12-32;1-30-11-9-27-22(30)15-2-4-17-14(12-15)8-10-31(23(17)32)19-5-3-16(13-18(19)25)28-24(33)29-37(34,35)21-7-6-20(26)36-21/h4-10,14,16-17,30H,1-3,11-13,15H2,(H2,31,32,36);1-7,9,15-16,29H,8,10-14H2,(H2,30,31,35);3-9,13,15-16,29H,1-2,10-12,14H2,(H2,30,31,35);2-8,10,12-13H,9,11H2,1H3,(H2,28,29,33)
InChIKeyATXMDGWROAYDFG-UHFFFAOYSA-N
MW2426.18 g/mol
LogP20.32
Rot. Bonds29

About 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 157229265) has the molecular formula C103H96Cl8N20O17S8 and a molecular weight of 2426.18 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID157229265
Molecular FormulaC103H96Cl8N20O17S8
Molecular Weight2426.18 g/mol
Exact Mass2420.25
IUPAC Name1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESCN1CCN=C1c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H27Cl2N5O4S2.C26H25Cl2N5O5S2.C26H25Cl2N5O4S2.C24H19Cl2N5O4S2/c28-22-17-20(31-27(36)32-40(37,38)25-9-8-24(29)39-25)5-7-23(22)34-14-10-18-16-19(4-6-21(18)26(34)35)30-11-15-33-12-2-1-3-13-33;27-21-16-19(30-26(35)31-40(36,37)24-6-5-23(28)39-24)2-4-22(21)33-9-7-17-15-18(1-3-20(17)25(33)34)29-8-10-32-11-13-38-14-12-32;27-21-16-19(30-26(35)31-39(36,37)24-8-7-23(28)38-24)4-6-22(21)33-13-9-17-15-18(3-5-20(17)25(33)34)29-10-14-32-11-1-2-12-32;1-30-11-9-27-22(30)15-2-4-17-14(12-15)8-10-31(23(17)32)19-5-3-16(13-18(19)25)28-24(33)29-37(34,35)21-7-6-20(26)36-21/h4-10,14,16-17,30H,1-3,11-13,15H2,(H2,31,32,36);1-7,9,15-16,29H,8,10-14H2,(H2,30,31,35);3-9,13,15-16,29H,1-2,10-12,14H2,(H2,30,31,35);2-8,10,12-13H,9,11H2,1H3,(H2,28,29,33)
InChIKeyATXMDGWROAYDFG-UHFFFAOYSA-N
XLogP20.32
TPSA459.72 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002426.18
LogP ≤ 520.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Analyze 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 157229265) is 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is CN1CCN=C1c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is ATXMDGWROAYDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O4S2.C26H25Cl2N5O5S2.C26H25Cl2N5O4S2.C24H19Cl2N5O4S2/c28-22-17-20(31-27(36)32-40(37,38)25-9-8-24(29)39-25)5-7-23(22)34-14-10-18-16-19(4-6-21(18)26(34)35)30-11-15-33-12-2-1-3-13-33;27-21-16-19(30-26(35)31-40(36,37)24-6-5-23(28)39-24)2-4-22(21)33-9-7-17-15-18(1-3-20(17)25(33)34)29-8-10-32-11-13-38-14-12-32;27-21-16-19(30-26(35)31-39(36,37)24-8-7-23(28)38-24)4-6-22(21)33-13-9-17-15-18(3-5-20(17)25(33)34)29-10-14-32-11-1-2-12-32;1-30-11-9-27-22(30)15-2-4-17-14(12-15)8-10-31(23(17)32)19-5-3-16(13-18(19)25)28-24(33)29-37(34,35)21-7-6-20(26)36-21/h4-10,14,16-17,30H,1-3,11-13,15H2,(H2,31,32,36);1-7,9,15-16,29H,8,10-14H2,(H2,30,31,35);3-9,13,15-16,29H,1-2,10-12,14H2,(H2,30,31,35);2-8,10,12-13H,9,11H2,1H3,(H2,28,29,33).
What are the key properties of 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 2426.18 g/mol, XLogP of 20.32, 29 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 157229265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).