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Chemical ID: 6898230
Chemical ID:
6898230
Name [?]:
methyl 4-[1-[(4-ethylphenyl)carbamoyl]ethyl]-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OC)C
InChi [?]:
InChI=1/C20H21N3O4S/c1-5-13-6-8-14(9-7-13)22-17(24)12(3)23-10-21-18-15(19(23)25)11(2)16(28-18)20(26)27-4/h6-10,12H,5H2,1-4H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,28,13,27,2,4,8,5,7,15,21,12,3,6,18,22,10,17,19,24,16,9,14,11,20,25,26,23/E:(6,7)(8,9)/rA:28cCCCCCCCCNCOCCNCNCCCOCCSCOOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;d24;s24;s26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O4S |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5935 |
Area: | 615.196 |
Solvation: | -3.78646 |
Coulombic: | -62.4714 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 399.465 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.02 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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