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Chemical ID: 6571333

CN(C(=O)C=Cc1ccc(cc1)OC)C2(CCCC(=Cc3cccs3)C2=O)c4ccccc4Cl

Chemical ID:

6571333

Name [?]:

N-[1-(2-chlorophenyl)-2-oxo-3-(2-thienylmethylene)cyclohexyl]-3-(4-methoxyphenyl)-N-methyl-prop-2-enamide

SMILES [?]:

CN(C(=O)C=Cc1ccc(cc1)OC)C2(CCCC(=Cc3cccs3)C2=O)c4ccccc4Cl

InChi [?]:

InChI=1/C28H26ClNO3S/c1-30(26(31)16-13-20-11-14-22(33-2)15-12-20)28(24-9-3-4-10-25(24)29)17-5-7-21(27(28)32)19-23-8-6-18-34-23/h3-4,6,8-16,18-19H,5,7,17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,30,31,17,23,18,22,29,32,8,12,6,9,11,5,16,24,20,7,19,10,21,28,33,3,26,15,34,2,4,27,13,25/E:(11,12)(14,15)/rA:34cCNCOCCCCCCCCOCCCCCCCCCCCSCOCCCCCCCl/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;s2;s15;s16;s17;s18;w19;s20;d21;s22;d23;s21s24;s15s19;d26;s15;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₆ClNO₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5845
Area:	651.847
Solvation:	-5.71163
Coulombic:	-35.694

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	7
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	492.03
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.15
LogP (Chemaxon):	6.29

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

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

Chemical Mix	Source	External ID	Descriptor	Value