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Chemical ID: 6890735
Chemical ID:
6890735
Name [?]:
2-methoxyethyl 9-methyl-2-oxo-3-phenethyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CCc3ccccc3)sc1C(=O)OCCOC
InChi [?]:
InChI=1/C19H20N2O4S/c1-13-15-17(26-16(13)19(23)25-11-10-24-2)20-12-21(18(15)22)9-8-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,15,14,16,13,17,11,10,24,23,6,2,12,3,19,4,8,20,5,7,9,21,25,22,18/E:(4,5)(6,7)/rA:26nCCCCNCNCOCCCCCCCCSCCOOCCOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s11;s12;d13;s14;d15;d12s16;s4;d2s18;s19;d20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O4S |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2496 |
Area: | 596.979 |
Solvation: | -4.67484 |
Coulombic: | -50.2602 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.54 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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