S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

C169H173N37O26S16 — CID 157229301

IUPACS-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Nc4ccccc4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Nc4cccnc4)ccc3c2)nc1.CN(C)CCCN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CSSCC(=O)c4ccc(NS(=O)(=O)c5ccc6nc(N(C)CCCN(C)C)ccc6c5)cn4)nc3)ccc2n1.CN(C)CCCNc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CSSCC(=O)c4ccc(NS(=O)(=O)c5ccc6nc(NCCCN(C)C)ccc6c5)cn4)nc3)ccc2n1.CN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CSSCC(=O)c4ccc(NS(=O)(=O)c5ccc6nc(N(C)C)ccc6c5)cn4)nc3)ccc2n1
InChIInChI=1S/C44H52N10O6S4.C42H48N10O6S4.C36H34N8O6S4.C24H20N4O4S2.C23H19N5O4S2/c1-51(2)21-7-23-53(5)43-19-9-31-25-35(13-17-37(31)47-43)63(57,58)49-33-11-15-39(45-27-33)41(55)29-61-62-30-42(56)40-16-12-34(28-46-40)50-64(59,60)36-14-18-38-32(26-36)10-20-44(48-38)54(6)24-8-22-52(3)4;1-51(2)21-5-19-43-41-17-7-29-23-33(11-15-35(29)47-41)61(55,56)49-31-9-13-37(45-25-31)39(53)27-59-60-28-40(54)38-14-10-32(26-46-38)50-62(57,58)34-12-16-36-30(24-34)8-18-42(48-36)44-20-6-22-52(3)4;1-43(2)35-15-5-23-17-27(9-13-29(23)39-35)53(47,48)41-25-7-11-31(37-19-25)33(45)21-51-52-22-34(46)32-12-8-26(20-38-32)42-54(49,50)28-10-14-30-24(18-28)6-16-36(40-30)44(3)4;1-16(29)33-15-22(30)18-8-11-23(25-14-18)28-34(31,32)20-9-10-21-17(13-20)7-12-24(27-21)26-19-5-3-2-4-6-19;1-15(29)33-14-21(30)17-5-8-22(25-12-17)28-34(31,32)19-6-7-20-16(11-19)4-9-23(27-20)26-18-3-2-10-24-13-18/h9-20,25-28,49-50H,7-8,21-24,29-30H2,1-6H3;7-18,23-26,49-50H,5-6,19-22,27-28H2,1-4H3,(H,43,47)(H,44,48);5-20,41-42H,21-22H2,1-4H3;2-14H,15H2,1H3,(H,25,28)(H,26,27);2-13H,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyATXOJUGUVVRRPO-UHFFFAOYSA-N
MW3651.55 g/mol
LogP27.17
Rot. Bonds77

About S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 157229301) has the molecular formula C169H173N37O26S16 and a molecular weight of 3651.55 g/mol. Its IUPAC name is S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID157229301
Molecular FormulaC169H173N37O26S16
Molecular Weight3651.55 g/mol
Exact Mass3647.89
IUPAC NameS-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Nc4ccccc4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Nc4cccnc4)ccc3c2)nc1.CN(C)CCCN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CSSCC(=O)c4ccc(NS(=O)(=O)c5ccc6nc(N(C)CCCN(C)C)ccc6c5)cn4)nc3)ccc2n1.CN(C)CCCNc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CSSCC(=O)c4ccc(NS(=O)(=O)c5ccc6nc(NCCCN(C)C)ccc6c5)cn4)nc3)ccc2n1.CN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CSSCC(=O)c4ccc(NS(=O)(=O)c5ccc6nc(N(C)C)ccc6c5)cn4)nc3)ccc2n1
InChIInChI=1S/C44H52N10O6S4.C42H48N10O6S4.C36H34N8O6S4.C24H20N4O4S2.C23H19N5O4S2/c1-51(2)21-7-23-53(5)43-19-9-31-25-35(13-17-37(31)47-43)63(57,58)49-33-11-15-39(45-27-33)41(55)29-61-62-30-42(56)40-16-12-34(28-46-40)50-64(59,60)36-14-18-38-32(26-36)10-20-44(48-38)54(6)24-8-22-52(3)4;1-51(2)21-5-19-43-41-17-7-29-23-33(11-15-35(29)47-41)61(55,56)49-31-9-13-37(45-25-31)39(53)27-59-60-28-40(54)38-14-10-32(26-46-38)50-62(57,58)34-12-16-36-30(24-34)8-18-42(48-36)44-20-6-22-52(3)4;1-43(2)35-15-5-23-17-27(9-13-29(23)39-35)53(47,48)41-25-7-11-31(37-19-25)33(45)21-51-52-22-34(46)32-12-8-26(20-38-32)42-54(49,50)28-10-14-30-24(18-28)6-16-36(40-30)44(3)4;1-16(29)33-15-22(30)18-8-11-23(25-14-18)28-34(31,32)20-9-10-21-17(13-20)7-12-24(27-21)26-19-5-3-2-4-6-19;1-15(29)33-14-21(30)17-5-8-22(25-12-17)28-34(31,32)19-6-7-20-16(11-19)4-9-23(27-20)26-18-3-2-10-24-13-18/h9-20,25-28,49-50H,7-8,21-24,29-30H2,1-6H3;7-18,23-26,49-50H,5-6,19-22,27-28H2,1-4H3,(H,43,47)(H,44,48);5-20,41-42H,21-22H2,1-4H3;2-14H,15H2,1H3,(H,25,28)(H,26,27);2-13H,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyATXOJUGUVVRRPO-UHFFFAOYSA-N
XLogP27.17
TPSA833.23 Ų
H-Bond Donors12
H-Bond Acceptors63
Rotatable Bonds77
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003651.55
LogP ≤ 527.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

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

Analyze S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate with MolForge

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Launch Full Analysis

Related Compounds

S-[2-[6-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 16050427
S-[2-[6-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 16050428
S-[2-[6-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 16051870
S-[2-[6-[[2-(4-methyl-1,4-diazepan-1-yl)quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 16051871
S-[2-[6-[[2-[2-(dimethylamino)ethylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 16051872
S-[2-[6-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 16051873
pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone
CID 68879048
2-[2-(dimethylamino)ethylamino]-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide
CID 89373396
2-(4-methylpiperazin-1-yl)-N-[5-(2-sulfanylacetyl)-2-pyridinyl]quinoline-6-sulfonamide
CID 89373400
S-[2-oxo-2-[6-[[2-(2-pyrrolidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 89373407
S-[2-oxo-2-[6-[[2-(2-piperidin-1-ylethylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 89373413
S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
CID 89373415

Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 157229301) is S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Nc4ccccc4)ccc3c2)nc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Nc4cccnc4)ccc3c2)nc1.CN(C)CCCN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CSSCC(=O)c4ccc(NS(=O)(=O)c5ccc6nc(N(C)CCCN(C)C)ccc6c5)cn4)nc3)ccc2n1.CN(C)CCCNc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CSSCC(=O)c4ccc(NS(=O)(=O)c5ccc6nc(NCCCN(C)C)ccc6c5)cn4)nc3)ccc2n1.CN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)CSSCC(=O)c4ccc(NS(=O)(=O)c5ccc6nc(N(C)C)ccc6c5)cn4)nc3)ccc2n1.
What is the InChIKey of S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is ATXOJUGUVVRRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N10O6S4.C42H48N10O6S4.C36H34N8O6S4.C24H20N4O4S2.C23H19N5O4S2/c1-51(2)21-7-23-53(5)43-19-9-31-25-35(13-17-37(31)47-43)63(57,58)49-33-11-15-39(45-27-33)41(55)29-61-62-30-42(56)40-16-12-34(28-46-40)50-64(59,60)36-14-18-38-32(26-36)10-20-44(48-38)54(6)24-8-22-52(3)4;1-51(2)21-5-19-43-41-17-7-29-23-33(11-15-35(29)47-41)61(55,56)49-31-9-13-37(45-25-31)39(53)27-59-60-28-40(54)38-14-10-32(26-46-38)50-62(57,58)34-12-16-36-30(24-34)8-18-42(48-36)44-20-6-22-52(3)4;1-43(2)35-15-5-23-17-27(9-13-29(23)39-35)53(47,48)41-25-7-11-31(37-19-25)33(45)21-51-52-22-34(46)32-12-8-26(20-38-32)42-54(49,50)28-10-14-30-24(18-28)6-16-36(40-30)44(3)4;1-16(29)33-15-22(30)18-8-11-23(25-14-18)28-34(31,32)20-9-10-21-17(13-20)7-12-24(27-21)26-19-5-3-2-4-6-19;1-15(29)33-14-21(30)17-5-8-22(25-12-17)28-34(31,32)19-6-7-20-16(11-19)4-9-23(27-20)26-18-3-2-10-24-13-18/h9-20,25-28,49-50H,7-8,21-24,29-30H2,1-6H3;7-18,23-26,49-50H,5-6,19-22,27-28H2,1-4H3,(H,43,47)(H,44,48);5-20,41-42H,21-22H2,1-4H3;2-14H,15H2,1H3,(H,25,28)(H,26,27);2-13H,14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 3651.55 g/mol, XLogP of 27.17, 77 rotatable bonds, 12 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[(2-anilinoquinolin-6-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate;2-(dimethylamino)-N-[6-[2-[[2-[5-[[2-(dimethylamino)quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;2-[3-(dimethylamino)propyl-methylamino]-N-[6-[2-[[2-[5-[[2-[3-(dimethylamino)propyl-methylamino]quinolin-6-yl]sulfonylamino]-2-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-3-pyridinyl]quinoline-6-sulfonamide;S-[2-oxo-2-[6-[[2-(pyridin-3-ylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 157229301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).