Chemical ID: 6873234

CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccccc3
Chemical ID:
6873234
Name [?]:
2-ethoxyethyl 2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)propanoate
SMILES [?]:
CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccccc3
InChi [?]:
InChI=1/C20H22N2O4S/c1-4-25-10-11-26-20(24)13(2)22-12-21-18-17(19(22)23)16(14(3)27-18)15-8-6-5-7-9-15/h5-9,12-13H,4,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,21,2,25,24,26,23,27,4,5,12,9,19,22,18,15,14,16,7,13,11,17,8,3,6,20/E:(6,7)(8,9)/rA:27cCCOCCOCOCCNCNCCCOCCSCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s9;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s18;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O4S
All Atoms:49
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.5995
Area:610.454
Solvation:-4.66182
Coulombic:-49.906
Bond Count [?]
All:29
Single:21
Double:8
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:386.466
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.36
LogP (Chemaxon):2.93

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Descriptor Annotations

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