Chemical ID: 6875347

CCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
Chemical ID:
6875347
Name [?]:
ethyl 2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C19H20N2O3S/c1-5-24-19(23)12(3)21-10-20-17-16(18(21)22)15(13(4)25-17)14-8-6-11(2)7-9-14/h6-10,12H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,7,18,2,21,23,20,24,9,22,6,16,19,15,12,11,13,4,10,8,14,5,3,17/E:(6,7)(8,9)/rA:25cCCOCOCCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s6;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s16;s15;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O3S
All Atoms:45
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:11.2435
Area:558.366
Solvation:-2.71563
Coulombic:-42.4341
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:356.44
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.99
LogP (Chemaxon):3.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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