Chemical ID: 6890746

CCN(CC)C(=O)Cn1cnc2c(c1=O)c(c(s2)C(=O)OCC)C
Chemical ID:
6890746
Name [?]:
ethyl 4-(diethylcarbamoylmethyl)-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCN(CC)C(=O)Cn1cnc2c(c1=O)c(c(s2)C(=O)OCC)C
InChi [?]:
InChI=1/C16H21N3O4S/c1-5-18(6-2)11(20)8-19-9-17-14-12(15(19)21)10(4)13(24-14)16(22)23-7-3/h9H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,23,24,2,4,22,8,10,16,6,13,17,12,14,19,11,3,9,7,15,20,21,18/E:(1,2)(5,6)/rA:24nCCNCCCOCNCNCCCOCCSCOOCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s17;d19;s19;s21;s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H21N3O4S
All Atoms:45
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.144
Area:560.642
Solvation:-3.87202
Coulombic:-56.7178
Bond Count [?]
All:25
Single:19
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:351.422
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:0.44
LogP (Chemaxon):0.92

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Descriptor Annotations

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