Chemical ID: 6886599

CCCOC(=O)C(CC)n1cnc2c(c1=O)c(cs2)c3ccc(cc3)OC
Chemical ID:
6886599
Name [?]:
propyl 2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]butanoate
SMILES [?]:
CCCOC(=O)C(CC)n1cnc2c(c1=O)c(cs2)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H22N2O4S/c1-4-10-26-20(24)16(5-2)22-12-21-18-17(19(22)23)15(11-27-18)13-6-8-14(25-3)9-7-13/h6-9,11-12,16H,4-5,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,27,2,8,21,25,22,24,3,18,11,20,23,17,7,14,13,15,5,12,10,16,6,26,4,19/E:(6,7)(8,9)/rA:27cCCCOCOCCCNCNCCCOCCSCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s7;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O4S
All Atoms:49
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.9708
Area:602.003
Solvation:-4.07929
Coulombic:-49.8129
Bond Count [?]
All:29
Single:21
Double:8
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:386.466
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.33
LogP (Chemaxon):3.79

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Descriptor Annotations

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