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Chemical ID: 6804948

Chemical ID:

6804948

Name [?]:

N-butyl-5-ethyl-4-oxo-2-thia-5-azabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide

SMILES [?]:

CCCCNC(=O)c1ccc2c(c1)N(C(=O)CS2)CC

InChi [?]:

InChI=1/C15H20N2O2S/c1-3-5-8-16-15(19)11-6-7-13-12(9-11)17(4-2)14(18)10-20-13/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,19)

InChi Info:

AuxInfo=1/1/N:1,20,2,19,3,9,10,4,13,17,8,12,11,15,6,5,14,16,7,18/rA:20nCCCCNCOCCCCCCNCOCSCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s12;s14;d15;s15;s11s17;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₀N₂O₂S
All Atoms:	40
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.92756
Area:	498.626
Solvation:	-2.53809
Coulombic:	-38.6652

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	292.398
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.54
LogP (Chemaxon):	1.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value