ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4145649

CCCCCCOc1ccc(cc1OC)C=CC(=O)Nc2c(c3c(s2)CCCC3)C#N

Chemical ID:

4145649

Name [?]:

N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(4-hexoxy-3-methoxy-phenyl)-prop-2-enamide

SMILES [?]:

CCCCCCOc1ccc(cc1OC)C=CC(=O)Nc2c(c3c(s2)CCCC3)C#N

InChi [?]:

InChI=1/C25H30N2O3S/c1-3-4-5-8-15-30-21-13-11-18(16-22(21)29-2)12-14-24(28)27-25-20(17-26)19-9-6-7-10-23(19)31-25/h11-14,16H,3-10,15H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,15,2,3,4,28,27,5,29,26,10,16,9,17,6,12,30,11,23,22,8,13,24,18,21,31,20,19,14,7,25/rA:31nCCCCCCOCCCCCCOCCCCONCCCCSCCCCCN/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s11;w16;s17;d18;s18;s20;d21;s22;d23;s21s24;s24;s26;s27;s23s28;s22;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8213
Area:	706.82
Solvation:	-5.84924
Coulombic:	-40.0329

Bond Count [?]

All:	33
Single:	25
Double:	7
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.583
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.19
LogP (Chemaxon):	5.42

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