ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5873341

Chemical ID:

5873341

Name [?]:

ethyl 2-(4-piperidylmethylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c2c(sc1NC(=O)NCC3CCNCC3)CCCC2

InChi [?]:

InChI=1/C18H27N3O3S/c1-2-24-17(22)15-13-5-3-4-6-14(13)25-16(15)21-18(23)20-11-12-7-9-19-10-8-12/h12,19H,2-11H2,1H3,(H2,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,25,22,17,21,18,20,15,16,7,8,6,10,4,12,19,14,11,5,13,3,9/E:(7,8)(9,10)/rA:25nCCOCOCCCSCNCONCCCCNCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;s19;s16s20;s8;s22;s23;s7s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₇N₃O₃S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7519
Area:	591.993
Solvation:	-3.04791
Coulombic:	-62.4191

Bond Count [?]

All:	27
Single:	23
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	365.491
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	1.78
LogP (Chemaxon):	0.95

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