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Chemical ID: 6897955
Chemical ID:
6897955
Name [?]:
2-methoxyethyl 9-methyl-2-oxo-3-[1-(phenylcarbamoyl)ethyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)C(C)C(=O)Nc3ccccc3)sc1C(=O)OCCOC
InChi [?]:
InChI=1/C20H21N3O5S/c1-12-15-18(29-16(12)20(26)28-10-9-27-3)21-11-23(19(15)25)13(2)17(24)22-14-7-5-4-6-8-14/h4-8,11,13H,9-10H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,11,29,18,17,19,16,20,27,26,6,2,10,15,3,22,12,4,8,23,5,14,7,13,9,24,28,25,21/E:(5,6)(7,8)/rA:29cCCCCNCNCOCCCONCCCCCCSCCOOCCOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s4;d2s21;s22;d23;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O5S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2629 |
Area: | 638.657 |
Solvation: | -5.70355 |
Coulombic: | -69.7084 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.93 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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