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Chemical ID: 6890746
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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