(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide

C177H202N22O37S9 — CID 158027278

IUPAC(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
SMILESC[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCN(C)CC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(NCCN5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCN(C)CC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(NCCN5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H36N4O6S.C30H36N4O7S2.C30H34N4O5S.C29H34N4O6S2.C29H31N3O6S.C28H31N3O7S2/c1-19-28(36)29(37)26(41-31(19)39)18-34-30(38)23(17-32)16-25-6-7-27(42-25)22-3-2-21-15-24(5-4-20(21)14-22)33-8-9-35-10-12-40-13-11-35;1-19-28(35)29(36)26(41-30(19)37)18-33-43(38,39)25(17-31)16-24-6-7-27(42-24)22-3-2-21-15-23(5-4-20(21)14-22)32-8-9-34-10-12-40-13-11-34;1-18-27(35)28(36)25(39-30(18)38)17-32-29(37)22(16-31)15-24-7-8-26(40-24)21-4-3-20-14-23(6-5-19(20)13-21)34-11-9-33(2)10-12-34;1-18-27(34)28(35)25(39-29(18)36)17-31-41(37,38)24(16-30)15-23-7-8-26(40-23)21-4-3-20-14-22(6-5-19(20)13-21)33-11-9-32(2)10-12-33;1-17-26(33)27(34)24(38-29(17)36)16-31-28(35)21(15-30)14-23-6-7-25(39-23)20-3-2-19-13-22(5-4-18(19)12-20)32-8-10-37-11-9-32;1-17-26(32)27(33)24(38-28(17)34)16-30-40(35,36)23(15-29)14-22-6-7-25(39-22)20-3-2-19-13-21(5-4-18(19)12-20)31-8-10-37-11-9-31/h2-7,14-16,19,26,28-29,31,33,36-37,39H,8-13,18H2,1H3,(H,34,38);2-7,14-16,19,26,28-30,32-33,35-37H,8-13,18H2,1H3;3-8,13-15,18,25,27-28,30,35-36,38H,9-12,17H2,1-2H3,(H,32,37);3-8,13-15,18,25,27-29,31,34-36H,9-12,17H2,1-2H3;2-7,12-14,17,24,26-27,29,33-34,36H,8-11,16H2,1H3,(H,31,35);2-7,12-14,17,24,26-28,30,32-34H,8-11,16H2,1H3/b23-16+;25-16+;22-15+;24-15+;21-14+;23-14+/t19-,26-,28-,29-,31?;19-,26-,28-,29-,30?;18-,25-,27-,28-,30?;18-,25-,27-,28-,29?;17-,24-,26-,27-,29?;17-,24-,26-,27-,28?/m111111/s1
InChIKeyFGTDYFYPEQLLJT-PYIXLHOFSA-N
MW3518.28 g/mol
LogP13.95
Rot. Bonds45

About (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide

(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide (PubChem CID 158027278) has the molecular formula C177H202N22O37S9 and a molecular weight of 3518.28 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
PubChem CID158027278
Molecular FormulaC177H202N22O37S9
Molecular Weight3518.28 g/mol
Exact Mass3515.21
IUPAC Name(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
SMILESC[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCN(C)CC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(NCCN5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCN(C)CC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(NCCN5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H36N4O6S.C30H36N4O7S2.C30H34N4O5S.C29H34N4O6S2.C29H31N3O6S.C28H31N3O7S2/c1-19-28(36)29(37)26(41-31(19)39)18-34-30(38)23(17-32)16-25-6-7-27(42-25)22-3-2-21-15-24(5-4-20(21)14-22)33-8-9-35-10-12-40-13-11-35;1-19-28(35)29(36)26(41-30(19)37)18-33-43(38,39)25(17-31)16-24-6-7-27(42-24)22-3-2-21-15-23(5-4-20(21)14-22)32-8-9-34-10-12-40-13-11-34;1-18-27(35)28(36)25(39-30(18)38)17-32-29(37)22(16-31)15-24-7-8-26(40-24)21-4-3-20-14-23(6-5-19(20)13-21)34-11-9-33(2)10-12-34;1-18-27(34)28(35)25(39-29(18)36)17-31-41(37,38)24(16-30)15-23-7-8-26(40-23)21-4-3-20-14-22(6-5-19(20)13-21)33-11-9-32(2)10-12-33;1-17-26(33)27(34)24(38-29(17)36)16-31-28(35)21(15-30)14-23-6-7-25(39-23)20-3-2-19-13-22(5-4-18(19)12-20)32-8-10-37-11-9-32;1-17-26(32)27(33)24(38-28(17)34)16-30-40(35,36)23(15-29)14-22-6-7-25(39-22)20-3-2-19-13-21(5-4-18(19)12-20)31-8-10-37-11-9-31/h2-7,14-16,19,26,28-29,31,33,36-37,39H,8-13,18H2,1H3,(H,34,38);2-7,14-16,19,26,28-30,32-33,35-37H,8-13,18H2,1H3;3-8,13-15,18,25,27-28,30,35-36,38H,9-12,17H2,1-2H3,(H,32,37);3-8,13-15,18,25,27-29,31,34-36H,9-12,17H2,1-2H3;2-7,12-14,17,24,26-27,29,33-34,36H,8-11,16H2,1H3,(H,31,35);2-7,12-14,17,24,26-28,30,32-34H,8-11,16H2,1H3/b23-16+;25-16+;22-15+;24-15+;21-14+;23-14+/t19-,26-,28-,29-,31?;19-,26-,28-,29-,30?;18-,25-,27-,28-,30?;18-,25-,27-,28-,29?;17-,24-,26-,27-,29?;17-,24-,26-,27-,28?/m111111/s1
InChIKeyFGTDYFYPEQLLJT-PYIXLHOFSA-N
XLogP13.95
TPSA874.97 Ų
H-Bond Donors26
H-Bond Acceptors59
Rotatable Bonds45
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003518.28
LogP ≤ 513.95
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1059

Analyze (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide (CID 158027278) is (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide is C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCN(C)CC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(NCCN5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCN(C)CC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(NCCN5CCOCC5)ccc4c3)s2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?
The InChIKey is FGTDYFYPEQLLJT-PYIXLHOFSA-N. The full InChI is InChI=1S/C31H36N4O6S.C30H36N4O7S2.C30H34N4O5S.C29H34N4O6S2.C29H31N3O6S.C28H31N3O7S2/c1-19-28(36)29(37)26(41-31(19)39)18-34-30(38)23(17-32)16-25-6-7-27(42-25)22-3-2-21-15-24(5-4-20(21)14-22)33-8-9-35-10-12-40-13-11-35;1-19-28(35)29(36)26(41-30(19)37)18-33-43(38,39)25(17-31)16-24-6-7-27(42-24)22-3-2-21-15-23(5-4-20(21)14-22)32-8-9-34-10-12-40-13-11-34;1-18-27(35)28(36)25(39-30(18)38)17-32-29(37)22(16-31)15-24-7-8-26(40-24)21-4-3-20-14-23(6-5-19(20)13-21)34-11-9-33(2)10-12-34;1-18-27(34)28(35)25(39-29(18)36)17-31-41(37,38)24(16-30)15-23-7-8-26(40-23)21-4-3-20-14-22(6-5-19(20)13-21)33-11-9-32(2)10-12-33;1-17-26(33)27(34)24(38-29(17)36)16-31-28(35)21(15-30)14-23-6-7-25(39-23)20-3-2-19-13-22(5-4-18(19)12-20)32-8-10-37-11-9-32;1-17-26(32)27(33)24(38-28(17)34)16-30-40(35,36)23(15-29)14-22-6-7-25(39-22)20-3-2-19-13-21(5-4-18(19)12-20)31-8-10-37-11-9-31/h2-7,14-16,19,26,28-29,31,33,36-37,39H,8-13,18H2,1H3,(H,34,38);2-7,14-16,19,26,28-30,32-33,35-37H,8-13,18H2,1H3;3-8,13-15,18,25,27-28,30,35-36,38H,9-12,17H2,1-2H3,(H,32,37);3-8,13-15,18,25,27-29,31,34-36H,9-12,17H2,1-2H3;2-7,12-14,17,24,26-27,29,33-34,36H,8-11,16H2,1H3,(H,31,35);2-7,12-14,17,24,26-28,30,32-34H,8-11,16H2,1H3/b23-16+;25-16+;22-15+;24-15+;21-14+;23-14+/t19-,26-,28-,29-,31?;19-,26-,28-,29-,30?;18-,25-,27-,28-,30?;18-,25-,27-,28-,29?;17-,24-,26-,27-,29?;17-,24-,26-,27-,28?/m111111/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?
(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide has a molecular weight of 3518.28 g/mol, XLogP of 13.95, 45 rotatable bonds, 26 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 158027278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).