Chemical ID: 5162916

CCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)C)C
Chemical ID:
5162916
Name [?]:
ethyl 2-[7-(3,4-dimethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C18H18N2O3S/c1-4-23-15(21)8-20-10-19-17-16(18(20)22)14(9-24-17)13-6-5-11(2)12(3)7-13/h5-7,9-10H,4,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,23,2,19,18,22,6,15,8,20,21,17,14,4,11,10,12,9,7,5,13,3,16/rA:24nCCOCOCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s14;s17;d18;s19;d20;d17s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N2O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.2197
Area:539.539
Solvation:-3.26877
Coulombic:-41.123
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:342.413
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.05
LogP (Chemaxon):3.5

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Descriptor Annotations

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