S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

C148H170N30O26S12 — CID 158109268

IUPACS-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3cc(N4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3cc(N4CCN(C)CC4)ncc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCCN4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCN4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCN4CCCC4)ccc3c2)nc1
InChIInChI=1S/C26H32N6O4S2.C26H31N5O5S2.C25H30N6O4S2.C24H26N4O5S2.C24H26N4O4S2.C23H25N5O4S2/c1-19(33)37-18-24(34)21-5-9-26(28-17-21)30-38(35,36)22-6-7-23-20(16-22)4-8-25(29-23)27-10-3-11-32-14-12-31(2)13-15-32;1-19(32)37-18-24(33)21-4-8-25(27-17-21)29-38(34,35)22-6-7-23-20(16-22)5-9-26(28-23)36-15-3-10-31-13-11-30(2)12-14-31;1-18(32)36-17-23(33)20-4-8-25(27-16-20)29-37(34,35)21-5-6-22-19(15-21)3-7-24(28-22)26-9-10-31-13-11-30(2)12-14-31;1-17(29)34-16-22(30)19-4-8-23(25-15-19)27-35(31,32)20-6-7-21-18(14-20)5-9-24(26-21)33-13-12-28-10-2-3-11-28;1-17(29)33-16-23(30)20-5-8-24(25-15-20)26-34(31,32)22-7-4-18-13-21(6-3-19(18)14-22)28-11-9-27(2)10-12-28;1-16(29)33-15-21(30)18-4-6-22(24-13-18)26-34(31,32)20-5-3-17-12-23(25-14-19(17)11-20)28-9-7-27(2)8-10-28/h4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,29)(H,28,30);4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,29);3-8,15-16H,9-14,17H2,1-2H3,(H,26,28)(H,27,29);4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,27);3-8,13-15H,9-12,16H2,1-2H3,(H,25,26);3-6,11-14H,7-10,15H2,1-2H3,(H,24,26)
InChIKeyFQFLAHKMXAZIOC-UHFFFAOYSA-N
MW3169.98 g/mol
LogP17.67
Rot. Bonds56

About S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 158109268) has the molecular formula C148H170N30O26S12 and a molecular weight of 3169.98 g/mol. Its IUPAC name is S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID158109268
Molecular FormulaC148H170N30O26S12
Molecular Weight3169.98 g/mol
Exact Mass3166.96
IUPAC NameS-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3cc(N4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3cc(N4CCN(C)CC4)ncc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCCN4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCN4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCN4CCCC4)ccc3c2)nc1
InChIInChI=1S/C26H32N6O4S2.C26H31N5O5S2.C25H30N6O4S2.C24H26N4O5S2.C24H26N4O4S2.C23H25N5O4S2/c1-19(33)37-18-24(34)21-5-9-26(28-17-21)30-38(35,36)22-6-7-23-20(16-22)4-8-25(29-23)27-10-3-11-32-14-12-31(2)13-15-32;1-19(32)37-18-24(33)21-4-8-25(27-17-21)29-38(34,35)22-6-7-23-20(16-22)5-9-26(28-23)36-15-3-10-31-13-11-30(2)12-14-31;1-18(32)36-17-23(33)20-4-8-25(27-16-20)29-37(34,35)21-5-6-22-19(15-21)3-7-24(28-22)26-9-10-31-13-11-30(2)12-14-31;1-17(29)34-16-22(30)19-4-8-23(25-15-19)27-35(31,32)20-6-7-21-18(14-20)5-9-24(26-21)33-13-12-28-10-2-3-11-28;1-17(29)33-16-23(30)20-5-8-24(25-15-20)26-34(31,32)22-7-4-18-13-21(6-3-19(18)14-22)28-11-9-27(2)10-12-28;1-16(29)33-15-21(30)18-4-6-22(24-13-18)26-34(31,32)20-5-3-17-12-23(25-14-19(17)11-20)28-9-7-27(2)8-10-28/h4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,29)(H,28,30);4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,29);3-8,15-16H,9-14,17H2,1-2H3,(H,26,28)(H,27,29);4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,27);3-8,13-15H,9-12,16H2,1-2H3,(H,25,26);3-6,11-14H,7-10,15H2,1-2H3,(H,24,26)
InChIKeyFQFLAHKMXAZIOC-UHFFFAOYSA-N
XLogP17.67
TPSA701.81 Ų
H-Bond Donors8
H-Bond Acceptors56
Rotatable Bonds56
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003169.98
LogP ≤ 517.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate with MolForge

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Launch Full Analysis

Related Compounds

S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 89373416
S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 89373417
S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 89373421
S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 89373432
S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(3-pyrrolidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 158331345
S-[2-[6-[[2-(benzylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[(2-phenoxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-phenylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(pyridin-3-ylmethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[(2-pyridin-3-yloxyquinolin-6-yl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 158834165
2-N-(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine;7,7-dioxo-N-(pyridin-3-ylmethyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine;N-(furan-2-ylmethyl)-7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-amine;N-(furan-3-ylmethyl)-7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-amine;N-(4-methylpentan-2-yl)-7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-amine;N-(oxan-3-yl)-7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
CID 159223312
S-[2-[6-[[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[4-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[(4-pyridin-2-yloxyphenyl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[(4-pyridin-3-yloxyphenyl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 159552448
3-(4-aminonaphthalen-1-yl)cyclohex-2-en-1-one;5-(4-aminonaphthalen-1-yl)-N-(3-methoxypropyl)-N-methylpyridin-2-amine;5-(4-aminonaphthalen-1-yl)-N-(thian-4-yl)pyridin-2-amine;4-(6-butoxy-3-pyridinyl)naphthalen-1-amine;4-[5-(morpholin-4-ylmethyl)furan-2-yl]naphthalen-1-amine;4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-amine;4-(3-morpholin-4-ylphenyl)naphthalen-1-amine
CID 159992987
S-[2-oxo-2-[6-[[2-(2-phenylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyridin-3-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 160106620

Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 158109268) is S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3cc(N4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3cc(N4CCN(C)CC4)ncc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCCN4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCN4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCN(C)CC4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCN4CCCC4)ccc3c2)nc1.
What is the InChIKey of S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is FQFLAHKMXAZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S2.C26H31N5O5S2.C25H30N6O4S2.C24H26N4O5S2.C24H26N4O4S2.C23H25N5O4S2/c1-19(33)37-18-24(34)21-5-9-26(28-17-21)30-38(35,36)22-6-7-23-20(16-22)4-8-25(29-23)27-10-3-11-32-14-12-31(2)13-15-32;1-19(32)37-18-24(33)21-4-8-25(27-17-21)29-38(34,35)22-6-7-23-20(16-22)5-9-26(28-23)36-15-3-10-31-13-11-30(2)12-14-31;1-18(32)36-17-23(33)20-4-8-25(27-16-20)29-37(34,35)21-5-6-22-19(15-21)3-7-24(28-22)26-9-10-31-13-11-30(2)12-14-31;1-17(29)34-16-22(30)19-4-8-23(25-15-19)27-35(31,32)20-6-7-21-18(14-20)5-9-24(26-21)33-13-12-28-10-2-3-11-28;1-17(29)33-16-23(30)20-5-8-24(25-15-20)26-34(31,32)22-7-4-18-13-21(6-3-19(18)14-22)28-11-9-27(2)10-12-28;1-16(29)33-15-21(30)18-4-6-22(24-13-18)26-34(31,32)20-5-3-17-12-23(25-14-19(17)11-20)28-9-7-27(2)8-10-28/h4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,29)(H,28,30);4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,29);3-8,15-16H,9-14,17H2,1-2H3,(H,26,28)(H,27,29);4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,27);3-8,13-15H,9-12,16H2,1-2H3,(H,25,26);3-6,11-14H,7-10,15H2,1-2H3,(H,24,26).
What are the key properties of S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 3169.98 g/mol, XLogP of 17.67, 56 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[3-(4-methylpiperazin-1-yl)isoquinolin-7-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethoxy)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 158109268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).