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Chemical ID: 4820799

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

Chemical ID:

4820799

Name [?]:

allyl 6-(carbamoylmethylsulfanyl)-5-cyano-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

SMILES [?]:

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

InChi [?]:

InChI=1/C21H23N3O4S/c1-4-10-28-21(26)18-13(3)24-20(29-12-17(23)25)16(11-22)19(18)14-6-8-15(9-7-14)27-5-2/h4,6-9,19,24H,1,5,10,12H2,2-3H3,(H2,23,25)

InChi Info:

AuxInfo=1/1/N:21,1,22,20,2,6,8,5,9,19,28,24,14,7,4,11,25,15,10,12,16,29,27,13,26,17,3,18,23/E:(6,7)(8,9)/rA:29cCCOCCCCCCCCCNCCCOOCCCCSCCONCN/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;s11;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₃O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0591
Area:	623.617
Solvation:	-5.5313
Coulombic:	-66.4007

Bond Count [?]

All:	30
Single:	21
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	413.491
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	2.13
LogP (Chemaxon):	1.27

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value