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Chemical ID: 6883320

CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)CCOc4ccccc4

Chemical ID:

6883320

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)CCOc4ccccc4

InChi [?]:

InChI=1/C22H20N2O2S/c1-2-16-8-10-17(11-9-16)19-14-27-21-20(19)22(25)24(15-23-21)12-13-26-18-6-4-3-5-7-18/h3-11,14-15H,2,12-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,25,24,26,23,27,4,8,5,7,19,20,10,17,3,6,22,9,13,12,14,18,16,15,21,11/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCCCCCSCCCONCNCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₂O₂S
All Atoms:	47
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6039
Area:	586.89
Solvation:	-3.06837
Coulombic:	-32.5901

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	376.472
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.67
LogP (Chemaxon):	5.13

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value