ChemDB: Chemical Search
Download
Chemical ID: 6898234
Chemical ID:
6898234
Name [?]:
ethyl 3-[1-[(2,4-dimethylphenyl)carbamoyl]ethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3C)C)C
InChi [?]:
InChI=1/C21H23N3O4S/c1-6-28-21(27)17-13(4)16-19(29-17)22-10-24(20(16)26)14(5)18(25)23-15-8-7-11(2)9-12(15)3/h7-10,14H,6H2,1-5H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,17,2,23,22,25,12,24,26,7,16,21,8,6,18,9,14,4,11,20,13,19,15,5,3,10/rA:29cCCOCOCCCCSNCNCOCCCONCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4S |
All Atoms: | 52 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2821 |
Area: | 637.155 |
Solvation: | -3.64675 |
Coulombic: | -62.3725 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.21 |
LogP (Chemaxon): | 2.97 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|