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Chemical ID: 6882423

CCCCCCOc1ccc(cc1OC)C=CC(=O)Nc2c(c3c(s2)CC(CC3)C)C#N

Chemical ID:

6882423

Name [?]:

N-(3-cyano-6-methyl-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)CC(CC3)C)C#N

InChi [?]:

InChI=1/C26H32N2O3S/c1-4-5-6-7-14-31-22-12-9-19(16-23(22)30-3)10-13-25(29)28-26-21(17-27)20-11-8-18(2)15-24(20)32-26/h9-10,12-13,16,18H,4-8,11,14-15H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,30,15,2,3,4,5,28,10,16,29,9,17,6,26,12,31,27,11,23,22,8,13,24,18,21,32,20,19,14,7,25/rA:32cCCCCCCOCCCCCCOCCCCONCCCCSCCCCCCN/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;s27;s22;t31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₂O₃S
All Atoms:	64
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3769
Area:	728.499
Solvation:	-5.8356
Coulombic:	-40.341

Bond Count [?]

All:	34
Single:	26
Double:	7
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.61
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.69
LogP (Chemaxon):	5.75

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