Chemical ID: 5162918

CCCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)C)C
Chemical ID:
5162918
Name [?]:
propyl 2-[7-(3,4-dimethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C19H20N2O3S/c1-4-7-24-16(22)9-21-11-20-18-17(19(21)23)15(10-25-18)14-6-5-12(2)13(3)8-14/h5-6,8,10-11H,4,7,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,24,2,20,19,3,23,7,16,9,21,22,18,15,5,12,11,13,10,8,6,14,4,17/rA:25nCCCOCOCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s15;s18;d19;s20;d21;d18s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.9902
Area:568.177
Solvation:-3.21427
Coulombic:-41.587
Bond Count [?]
All:27
Single:19
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:356.44
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.4
LogP (Chemaxon):3.97

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Descriptor Annotations

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