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Chemical ID: 6877138

COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4

Chemical ID:

6877138

Name [?]:

cyclohexyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate

SMILES [?]:

COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4

InChi [?]:

InChI=1/C22H24N2O5S/c1-27-17-9-8-14(10-18(17)28-2)16-12-30-21-20(16)22(26)24(13-23-21)11-19(25)29-15-6-4-3-5-7-15/h8-10,12-13,15H,3-7,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,28,27,29,26,30,5,4,7,21,12,19,6,25,11,3,8,22,15,14,16,20,18,23,17,2,9,24,13/E:(4,5)(6,7)/rA:30nCOCCCCCCOCCCSCCCONCNCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₂O₅S
All Atoms:	54
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.53171
Area:	639.726
Solvation:	-6.46144
Coulombic:	-55.1127

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	428.502
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.14
LogP (Chemaxon):	3.3

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