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Chemical ID: 6877101

Chemical ID:

6877101

Name [?]:

7-(4-ethoxyphenyl)-4-isopentyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CCC(C)C

InChi [?]:

InChI=1/C19H22N2O2S/c1-4-23-15-7-5-14(6-8-15)16-11-24-18-17(16)19(22)21(12-20-18)10-9-13(2)3/h5-8,11-13H,4,9-10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,23,24,2,6,8,5,9,21,20,11,18,22,7,4,10,14,13,15,19,17,16,3,12/E:(2,3)(5,6)(7,8)/rA:24nCCOCCCCCCCCSCCCONCNCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₂O₂S
All Atoms:	46
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6902
Area:	552.945
Solvation:	-3.13341
Coulombic:	-31.0973

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	342.456
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.24
LogP (Chemaxon):	4.28

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value