Chemical ID: 4827640

CCOc1ccc(cc1)C2C(=C(NC(=C2C(=O)OCC=C)C)SCC(=O)Nc3cc(ccc3C)C)C#N
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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