ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6869095

Chemical ID:

6869095

Name [?]:

2-acetamido-N-(2-hydroxyethyl)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES [?]:

CC1CCc2c(sc(c2C(=O)NCCO)NC(=O)C)C1

InChi [?]:

InChI=1/C14H20N2O3S/c1-8-3-4-10-11(7-8)20-14(16-9(2)18)12(10)13(19)15-5-6-17/h8,17H,3-7H2,1-2H3,(H,15,19)(H,16,18)

InChi Info:

AuxInfo=1/1/N:1,19,3,4,13,14,20,2,17,5,6,9,10,8,12,16,15,18,11,7/rA:20cCCCCCCSCCCONCCONCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s13;s14;s8;s16;d17;s17;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀N₂O₃S
All Atoms:	40
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.21871
Area:	494.875
Solvation:	-4.15317
Coulombic:	-56.9118

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	296.386
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	0.63
LogP (Chemaxon):	1.23

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