ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4476723

CC(C)c1ccc(cc1)C2C(=C(NC3=C2C(=O)CCC3)SCC(=O)NC4CCCCC4)C#N

Chemical ID:

4476723

Name [?]:

2-[[3-cyano-4-(4-isopropylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-cyclohexyl-acetamide

SMILES [?]:

CC(C)c1ccc(cc1)C2C(=C(NC3=C2C(=O)CCC3)SCC(=O)NC4CCCCC4)C#N

InChi [?]:

InChI=1/C27H33N3O2S/c1-17(2)18-11-13-19(14-12-18)25-21(15-28)27(30-22-9-6-10-23(31)26(22)25)33-16-24(32)29-20-7-4-3-5-8-20/h11-14,17,20,25,30H,3-10,16H2,1-2H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,3,29,28,30,19,27,31,20,18,5,9,6,8,32,22,2,4,7,26,11,14,16,23,10,15,12,33,25,13,17,24,21/E:(1,2)(4,5)(7,8)(11,12)(13,14)/rA:33cCCCCCCCCCCCCNCCCOCCCSCCONCCCCCCCN/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;s10d14;s15;d16;s16;s18;s14s19;s12;s21;s22;d23;s23;s25;s26;s27;s28;s29;s26s30;s11;t32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₃O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8216
Area:	701.596
Solvation:	-4.71835
Coulombic:	-42.9253

Bond Count [?]

All:	36
Single:	28
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	463.636
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.64
LogP (Chemaxon):	4.18

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