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Chemical ID: 4827640
Chemical ID:
4827640
Name [?]:
allyl 5-cyano-6-[(2,5-dimethylphenyl)carbamoylmethylsulfanyl]-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(NC(=C2C(=O)OCC=C)C)SCC(=O)Nc3cc(ccc3C)C)C#N
InChi [?]:
InChI=1/C29H31N3O4S/c1-6-14-36-29(34)26-20(5)31-28(37-17-25(33)32-24-15-18(3)8-9-19(24)4)23(16-30)27(26)21-10-12-22(13-11-21)35-7-2/h6,8-13,15,27,31H,1,7,14,17H2,2-5H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:21,1,35,34,22,20,2,31,32,6,8,5,9,19,29,36,24,30,33,14,7,4,11,28,25,15,10,12,16,37,13,27,26,17,3,18,23/E:(10,11)(12,13)/rA:37cCCOCCCCCCCCCNCCCOOCCCCSCCONCCCCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;s10d14;s15;d16;s16;s18;s19;d20;s14;s12;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s33;s30;s11;t36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4889 |
Area: | 769.914 |
Solvation: | -5.75897 |
Coulombic: | -62.6301 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 517.64 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.87 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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