ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6453616

Chemical ID:

6453616

Name [?]:

2-methoxyethyl 2-(2-thienylcarbonylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES [?]:

COCCOC(=O)c1c2c(sc1NC(=O)c3cccs3)CCCC2

InChi [?]:

InChI=1/C17H19NO4S2/c1-21-8-9-22-17(20)14-11-5-2-3-6-12(11)24-16(14)18-15(19)13-7-4-10-23-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,23,22,18,24,21,17,3,4,19,9,10,16,8,14,12,6,13,15,7,2,5,20,11/rA:24nCOCCOCOCCCSCNCOCCCCSCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d8s11;s12;s13;d14;s14;d16;s17;d18;s16s19;s10;s21;s22;s9s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₄S₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.8869
Area:	573.051
Solvation:	-4.43939
Coulombic:	-49.3269

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	365.469
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.91
LogP (Chemaxon):	2.97

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