Chemical ID: 6877113

CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)OC(C)C)C
Chemical ID:
6877113
Name [?]:
isopropyl 2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)OC(C)C)C
InChi [?]:
InChI=1/C20H22N2O4S/c1-5-25-15-8-6-14(7-9-15)17-13(4)27-19-18(17)20(24)22(11-21-19)10-16(23)26-12(2)3/h6-9,11-12H,5,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,2,6,8,5,9,20,18,24,11,7,4,21,10,14,13,15,19,17,22,16,3,23,12/E:(2,3)(6,7)(8,9)/rA:27nCCOCCCCCCCCSCCCONCNCCOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O4S
All Atoms:49
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.6583
Area:603.582
Solvation:-4.43126
Coulombic:-48.1944
Bond Count [?]
All:29
Single:21
Double:8
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:386.466
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.82
LogP (Chemaxon):3.06

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Descriptor Annotations

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