1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

C108H76F5N27O20S11 — CID 158254530

IUPAC1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESCN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(F)s5)cn4)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccccc3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C26H20FN5O4S2.C22H18FN5O4S2.2C20H13FN6O4S2.C20H12FN5O4S3/c1-28-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-32(25(19)33)23-11-8-18(14-29-23)30-26(34)31-38(35,36)24-12-10-22(27)37-24;1-27-11-14-8-13-6-7-28(21(29)17(13)9-15(14)12-27)19-4-2-16(10-24-19)25-22(30)26-34(31,32)20-5-3-18(23)33-20;2*21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-15,28H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);2*1-10H,(H,23,24)(H2,25,26,29);1-10H,(H2,24,25,28)
InChIKeyGHCQYEVTFHCRKP-UHFFFAOYSA-N
MW2519.69 g/mol
LogP17.50
Rot. Bonds22

About 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 158254530) has the molecular formula C108H76F5N27O20S11 and a molecular weight of 2519.69 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
PubChem CID158254530
Molecular FormulaC108H76F5N27O20S11
Molecular Weight2519.69 g/mol
Exact Mass2517.26
IUPAC Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESCN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(F)s5)cn4)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccccc3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C26H20FN5O4S2.C22H18FN5O4S2.2C20H13FN6O4S2.C20H12FN5O4S3/c1-28-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-32(25(19)33)23-11-8-18(14-29-23)30-26(34)31-38(35,36)24-12-10-22(27)37-24;1-27-11-14-8-13-6-7-28(21(29)17(13)9-15(14)12-27)19-4-2-16(10-24-19)25-22(30)26-34(31,32)20-5-3-18(23)33-20;2*21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-15,28H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);2*1-10H,(H,23,24)(H2,25,26,29);1-10H,(H2,24,25,28)
InChIKeyGHCQYEVTFHCRKP-UHFFFAOYSA-N
XLogP17.50
TPSA636.32 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds22
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002519.69
LogP ≤ 517.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Analyze 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-oxo-1H-[1,3]thiazolo[5,4-b]pyridin-5-yl)benzamide;N-[5-[4-[2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-(4-piperidin-1-ylbutanoyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 158486119
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158792541
3-[2-[3-(4-acetylpiperazin-1-yl)propanoylamino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-(3-methylphenyl)benzamide;1-[3-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzamide;6-(2,5-dimethylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-amine;3-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-3-[2-(3-piperazin-1-ylpropanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide;N-(3-methylphenyl)-3-[2-(4-piperazin-1-ylsulfonylanilino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide;bis(6-(3-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-amine)
CID 159082860
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(5-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;(3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 159727378
6-[1-(Benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-lambda4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-lambda6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-lambda6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 161249138
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 161954337
CID 165022131
CID 165022131
CID 165072415
CID 165072415
1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 157069572
1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 157144561
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
CID 157484658
6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1H-imidazo[4,5-g]isoquinolin-5-one;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-[1,3]thiazolo[4,5-g]isoquinolin-5-one
CID 157486760

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 158254530) is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(F)s5)cn4)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccccc3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The InChIKey is GHCQYEVTFHCRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O4S2.C22H18FN5O4S2.2C20H13FN6O4S2.C20H12FN5O4S3/c1-28-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-32(25(19)33)23-11-8-18(14-29-23)30-26(34)31-38(35,36)24-12-10-22(27)37-24;1-27-11-14-8-13-6-7-28(21(29)17(13)9-15(14)12-27)19-4-2-16(10-24-19)25-22(30)26-34(31,32)20-5-3-18(23)33-20;2*21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-15,28H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);2*1-10H,(H,23,24)(H2,25,26,29);1-10H,(H2,24,25,28).
What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 2519.69 g/mol, XLogP of 17.50, 22 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 158254530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).