Chemical ID: 4825464

CC1=C(C(C(=C(N1)SC)C#N)c2ccccc2OC)C(=O)OCC=C
Chemical ID:
4825464
Name [?]:
allyl 5-cyano-4-(2-methoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)SC)C#N)c2ccccc2OC)C(=O)OCC=C
InChi [?]:
InChI=1/C19H20N2O3S/c1-5-10-24-19(22)16-12(2)21-18(25-4)14(11-20)17(16)13-8-6-7-9-15(13)23-3/h5-9,17,21H,1,10H2,2-4H3
InChi Info:
AuxInfo=1/0/N:25,1,19,9,24,14,15,13,16,23,10,2,12,5,17,3,4,6,20,11,7,21,18,22,8/rA:25cCCCCCCNSCCNCCCCCCOCCOOCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s5;t10;s4;s12;d13;s14;d15;d12s16;s17;s18;s3;d20;s20;s22;s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:10.006
Area:538.033
Solvation:-3.44488
Coulombic:-43.4017
Bond Count [?]
All:26
Single:18
Double:7
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:356.44
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.31
LogP (Chemaxon):2.57

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Descriptor Annotations

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