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Chemical ID: 4843030

CC1=C(C(C(=C(N1)SCC(=O)NC2CCCCC2)C#N)c3ccc(cc3)Cl)C(=O)OCCOC

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value