ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4563252

CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)c4cccs4)OCC)OCC

Chemical ID:

4563252

Name [?]:

[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-thienyl)methanone

SMILES [?]:

CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)c4cccs4)OCC)OCC

InChi [?]:

InChI=1/C29H35NO5S/c1-5-32-24-12-11-20(17-25(24)33-6-2)16-23-22-19-27(35-8-4)26(34-7-3)18-21(22)13-14-30(23)29(31)28-10-9-15-36-28/h9-12,15,17-19,23H,5-8,13-14,16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,33,36,2,11,32,35,28,27,6,5,21,22,29,13,8,19,16,7,20,15,14,4,9,18,17,26,24,23,25,3,10,31,34,30/rA:36cCCOCCCCCCOCCCCCCCCCCCCNCOCCCCSOCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s14s22;s23;d24;s24;d26;s27;d28;s26s29;s18;s31;s32;s17;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₅NO₅S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	8.62925
Area:	670.123
Solvation:	-8.12383
Coulombic:	-48.2391

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	509.658
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.94
LogP (Chemaxon):	4.82

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