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Chemical ID: 6890365
Chemical ID:
6890365
Name [?]:
2-methoxyethyl 3-[(2,5-dimethoxyphenyl)carbamoylmethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)Nc3cc(ccc3OC)OC)sc1C(=O)OCCOC
InChi [?]:
InChI=1/C21H23N3O7S/c1-12-17-19(32-18(12)21(27)31-8-7-28-2)22-11-24(20(17)26)10-16(25)23-14-9-13(29-3)5-6-15(14)30-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,32,23,21,17,18,30,29,15,10,6,2,16,14,19,11,3,25,4,8,26,5,13,7,12,9,27,31,22,20,28,24/rA:32nCCCCNCNCOCCONCCCCCCOCOCSCCOOCCOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s16;s22;s4;d2s24;s25;d26;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O7S |
All Atoms: | 55 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.65399 |
Area: | 694.374 |
Solvation: | -8.70535 |
Coulombic: | -81.7549 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 461.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 0.23 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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