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Chemical ID: 4843030
Chemical ID:
4843030
Name [?]:
2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-(cyclohexylcarbamoylmethylsulfanyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)SCC(=O)NC2CCCCC2)C#N)c3ccc(cc3)Cl)C(=O)OCCOC
InChi [?]:
InChI=1/C25H30ClN3O4S/c1-16-22(25(31)33-13-12-32-2)23(17-8-10-18(26)11-9-17)20(14-27)24(28-16)34-15-21(30)29-19-6-4-3-5-7-19/h8-11,19,23,28H,3-7,12-13,15H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,34,16,15,17,14,18,22,26,23,25,32,31,19,9,2,21,24,13,5,10,3,4,6,28,27,20,7,12,11,29,33,30,8/E:(4,5)(6,7)(8,9)(10,11)/rA:34cCCCCCCNSCCONCCCCCCCNCCCCCCClCOOCCOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s5;t19;s4;s21;d22;s23;d24;d21s25;s24;s3;d28;s28;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30ClN3O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6149 |
Area: | 735.677 |
Solvation: | -5.77697 |
Coulombic: | -62.5472 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 504.042 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.95 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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