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Chemical ID: 6719682

Chemical ID:

6719682

Name [?]:

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-thienylmethyl)propanamide

SMILES [?]:

c1cc(sc1)CNC(=O)CCN2C(=O)C3CC=CCC3C2=O

InChi [?]:

InChI=1/C16H18N2O3S/c19-14(17-10-11-4-3-9-22-11)7-8-18-15(20)12-5-1-2-6-13(12)16(18)21/h1-4,9,12-13H,5-8,10H2,(H,17,19)

InChi Info:

AuxInfo=1/1/N:17,18,1,2,16,19,10,11,5,6,3,15,20,8,13,21,7,12,9,14,22,4/E:(1,2)(5,6)(12,13)(15,16)(20,21)/rA:22cCCCSCCNCOCCNCOCCCCCCCO/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;s12;d13;s13;s15;s16;d17;s18;s15s19;s12s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈N₂O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	9.44312
Area:	528.429
Solvation:	-3.7676
Coulombic:	-45.1382

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	318.392
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.14
LogP (Chemaxon):	0.62

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value