Chemical ID: 4832203

CC1=C(C(C(=C(N1)SC)C#N)c2ccc(c(c2)OC)OCc3ccccc3)C(=O)OCC=C
Chemical ID:
4832203
Name [?]:
allyl 4-(4-benzyloxy-3-methoxy-phenyl)-5-cyano-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)SC)C#N)c2ccc(c(c2)OC)OCc3ccccc3)C(=O)OCC=C
InChi [?]:
InChI=1/C26H26N2O4S/c1-5-13-31-26(29)23-17(2)28-25(33-4)20(15-27)24(23)19-11-12-21(22(14-19)30-3)32-16-18-9-7-6-8-10-18/h5-12,14,24,28H,1,13,16H2,2-4H3
InChi Info:
AuxInfo=1/0/N:33,1,19,9,32,25,24,26,23,27,13,14,31,17,10,21,2,22,12,5,15,16,3,4,6,28,11,7,29,18,30,20,8/E:(7,8)(9,10)/rA:33cCCCCCCNSCCNCCCCCCOCOCCCCCCCCOOCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s5;t10;s4;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s21;s22;d23;s24;d25;d22s26;s3;d28;s28;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H26N2O4S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:11.103
Area:691.414
Solvation:-6.18231
Coulombic:-51.3688
Bond Count [?]
All:35
Single:24
Double:10
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:462.562
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.67
LogP (Chemaxon):4.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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