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

C103H96Cl4F4N20O17S8 — CID 160775076

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
SMILESCN1CCN=C1c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H27ClFN5O4S2.C26H25ClFN5O5S2.C26H25ClFN5O4S2.C24H19ClFN5O4S2/c28-24-8-9-25(39-24)40(37,38)32-27(36)31-20-5-7-23(22(29)17-20)34-14-10-18-16-19(4-6-21(18)26(34)35)30-11-15-33-12-2-1-3-13-33;27-23-5-6-24(39-23)40(36,37)31-26(35)30-19-2-4-22(21(28)16-19)33-9-7-17-15-18(1-3-20(17)25(33)34)29-8-10-32-11-13-38-14-12-32;27-23-7-8-24(38-23)39(36,37)31-26(35)30-19-4-6-22(21(28)16-19)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)26)28-24(33)29-37(34,35)21-7-6-20(25)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)
InChIKeyRZVJAQXWPWBIFK-UHFFFAOYSA-N
MW2360.36 g/mol
LogP18.26
Rot. Bonds29

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea (PubChem CID 160775076) has the molecular formula C103H96Cl4F4N20O17S8 and a molecular weight of 2360.36 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
PubChem CID160775076
Molecular FormulaC103H96Cl4F4N20O17S8
Molecular Weight2360.36 g/mol
Exact Mass2356.37
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
SMILESCN1CCN=C1c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H27ClFN5O4S2.C26H25ClFN5O5S2.C26H25ClFN5O4S2.C24H19ClFN5O4S2/c28-24-8-9-25(39-24)40(37,38)32-27(36)31-20-5-7-23(22(29)17-20)34-14-10-18-16-19(4-6-21(18)26(34)35)30-11-15-33-12-2-1-3-13-33;27-23-5-6-24(39-23)40(36,37)31-26(35)30-19-2-4-22(21(28)16-19)33-9-7-17-15-18(1-3-20(17)25(33)34)29-8-10-32-11-13-38-14-12-32;27-23-7-8-24(38-23)39(36,37)31-26(35)30-19-4-6-22(21(28)16-19)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)26)28-24(33)29-37(34,35)21-7-6-20(25)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)
InChIKeyRZVJAQXWPWBIFK-UHFFFAOYSA-N
XLogP18.26
TPSA459.72 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002360.36
LogP ≤ 518.26
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

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

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
CID 157266968
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-7-(1-methyl-4,5-dihydroimidazol-2-yl)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(2-piperidin-1-ylethylamino)quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]urea
CID 159292178
1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799127
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(propylamino)isoquinolin-2-yl]phenyl]urea
CID 160640885
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
CID 20799673
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[4-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 159715551
1-[4-[6-bromo-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-[6-chloro-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(2-piperidin-1-ylethylamino)quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
CID 159516338
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 162207133
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea
CID 157270885
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
CID 21027646
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
CID 20799800
2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
CID 136646933

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea (CID 160775076) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea is CN1CCN=C1c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea?
The InChIKey is RZVJAQXWPWBIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4S2.C26H25ClFN5O5S2.C26H25ClFN5O4S2.C24H19ClFN5O4S2/c28-24-8-9-25(39-24)40(37,38)32-27(36)31-20-5-7-23(22(29)17-20)34-14-10-18-16-19(4-6-21(18)26(34)35)30-11-15-33-12-2-1-3-13-33;27-23-5-6-24(39-23)40(36,37)31-26(35)30-19-2-4-22(21(28)16-19)33-9-7-17-15-18(1-3-20(17)25(33)34)29-8-10-32-11-13-38-14-12-32;27-23-7-8-24(38-23)39(36,37)31-26(35)30-19-4-6-22(21(28)16-19)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)26)28-24(33)29-37(34,35)21-7-6-20(25)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-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea has a molecular weight of 2360.36 g/mol, XLogP of 18.26, 29 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 160775076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).