Chemical ID: 5187166

CCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(c(c3)C)C
Chemical ID:
5187166
Name [?]:
ethyl 2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-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(c(c3)C)C
InChi [?]:
InChI=1/C20H22N2O3S/c1-6-25-20(24)13(4)22-10-21-18-17(19(22)23)16(14(5)26-18)15-8-7-11(2)12(3)9-15/h7-10,13H,6H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,26,25,7,18,2,21,20,24,9,22,23,6,16,19,15,12,11,13,4,10,8,14,5,3,17/rA:26cCCOCOCCNCNCCCOCCSCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s6;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s16;s15;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:11.6926
Area:578.184
Solvation:-2.76198
Coulombic:-42.1554
Bond Count [?]
All:28
Single:20
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:370.466
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.42
LogP (Chemaxon):4.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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