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Chemical ID: 6890591
Chemical ID:
6890591
Name [?]:
2-methoxyethyl 4-[(2,3-dimethylphenyl)carbamoylmethyl]-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
Cc1cccc(c1C)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)OCCOC)C
InChi [?]:
InChI=1/C21H23N3O5S/c1-12-6-5-7-15(13(12)2)23-16(25)10-24-11-22-19-17(20(24)26)14(3)18(30-19)21(27)29-9-8-28-4/h5-7,11H,8-10H2,1-4H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,8,30,29,4,3,5,27,26,12,14,2,7,20,6,10,17,21,16,18,23,15,9,13,11,19,24,28,25,22/rA:30nCCCCCCCCNCOCNCNCCCOCCSCOOCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s26;s27;s28;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O5S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3128 |
Area: | 662.425 |
Solvation: | -6.24782 |
Coulombic: | -68.238 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.07 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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