ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6457987

CCOC(=O)C1=C(NC(=C(C1c2ccc(cc2)C(=O)OC)C#N)SCC(=O)C(C)(C)C)C

Chemical ID:

6457987

Name [?]:

ethyl 5-cyano-6-(3,3-dimethyl-2-oxo-butyl)sulfanyl-4-(4-methoxycarbonylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

SMILES [?]:

CCOC(=O)C1=C(NC(=C(C1c2ccc(cc2)C(=O)OC)C#N)SCC(=O)C(C)(C)C)C

InChi [?]:

InChI=1/C24H28N2O5S/c1-7-31-23(29)19-14(2)26-21(32-13-18(27)24(3,4)5)17(12-25)20(19)15-8-10-16(11-9-15)22(28)30-6/h8-11,20,26H,7,13H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,32,29,30,31,21,2,13,17,14,16,22,25,7,12,15,10,26,6,11,9,18,4,28,23,8,27,19,5,20,3,24/E:(3,4,5)(8,9)(10,11)/rA:32cCCOCOCCNCCCCCCCCCCOOCCNSCCOCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;s10;t22;s9;s24;s25;d26;s26;s28;s28;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₂O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3133
Area:	701.193
Solvation:	-5.21652
Coulombic:	-60.6929

Bond Count [?]

All:	33
Single:	24
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	456.556
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.27
LogP (Chemaxon):	3.6

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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