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Chemical ID: 6898262
Chemical ID:
6898262
Name [?]:
2-methoxyethyl 4-[1-[(2,4-dimethylphenyl)carbamoyl]ethyl]-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OCCOC)C
InChi [?]:
InChI=1/C22H25N3O5S/c1-12-6-7-16(13(2)10-12)24-19(26)15(4)25-11-23-20-17(21(25)27)14(3)18(31-20)22(28)30-9-8-29-5/h6-7,10-11,15H,8-9H2,1-5H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,31,13,30,3,4,28,27,7,15,2,6,21,12,5,18,22,10,17,19,24,16,9,14,11,20,25,29,26,23/rA:31cCCCCCCCCNCOCCNCNCCCOCCSCOOCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;d24;s24;s26;s27;s28;s29;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O5S |
All Atoms: | 56 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3592 |
Area: | 680.088 |
Solvation: | -5.64296 |
Coulombic: | -69.3833 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 443.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.59 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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