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Chemical ID: 4827992

Cc1ccccc1NC(=O)CSC2=C(C(C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)Cl)C#N

Chemical ID:

4827992

Name [?]:

allyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-(o-tolylcarbamoylmethylsulfanyl)-1,4-dihydropyridine-3-carboxylate

SMILES [?]:

Cc1ccccc1NC(=O)CSC2=C(C(C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)Cl)C#N

InChi [?]:

InChI=1/C26H24ClN3O3S/c1-4-13-33-26(32)23-17(3)29-25(20(14-28)24(23)18-9-11-19(27)12-10-18)34-15-22(31)30-21-8-6-5-7-16(21)2/h4-12,24,29H,1,13,15H2,2-3H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:25,1,19,24,4,5,3,6,27,31,28,30,23,33,11,2,17,26,29,14,7,9,16,15,13,20,32,34,18,8,10,21,22,12/E:(9,10)(11,12)/rA:34cCCCCCCCNCOCSCCCCCNCCOOCCCCCCCCCClCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;s15;d16;s13s17;s17;s16;d20;s20;s22;s23;d24;s15;s26;d27;s28;d29;d26s30;s29;s14;t33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄ClN₃O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8393
Area:	737.828
Solvation:	-4.60642
Coulombic:	-56.5091

Bond Count [?]

All:	36
Single:	24
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.006
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.72
LogP (Chemaxon):	3.92

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