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Chemical ID: 4846307
Chemical ID:
4846307
Name [?]:
allyl 5-cyano-6-(diethylcarbamoylmethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CCN(CC)C(=O)CSC1=C(C(C(=C(N1)C)C(=O)OCC=C)c2ccccc2)C#N
InChi [?]:
InChI=1/C23H27N3O3S/c1-5-13-29-23(28)20-16(4)25-22(30-15-19(27)26(6-2)7-3)18(14-24)21(20)17-11-9-8-10-12-17/h5,8-12,21,25H,1,6-7,13,15H2,2-4H3
InChi Info:
AuxInfo=1/0/N:22,1,5,16,21,2,4,26,25,27,24,28,20,29,8,14,23,11,6,13,12,10,17,30,15,3,7,18,19,9/E:(2,3)(6,7)(9,10)(11,12)/rA:30cCCNCCCOCSCCCCCNCCOOCCCCCCCCCCN/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;s12;d13;s10s14;s14;s13;d17;s17;s19;s20;d21;s12;s23;d24;s25;d26;d23s27;s11;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4159 |
Area: | 670.466 |
Solvation: | -4.34576 |
Coulombic: | -51.6483 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 425.545 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.29 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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