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Chemical ID: 6761444
Chemical ID:
6761444
Name [?]:
ethyl 3-(3,4-dihydro-2H-quinolin-1-ylcarbonylmethyl)-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)CC(=O)N3CCCc4c3cccc4)C
InChi [?]:
InChI=1/C21H21N3O4S/c1-3-28-21(27)18-13(2)17-19(29-18)22-12-23(20(17)26)11-16(25)24-10-6-8-14-7-4-5-9-15(14)24/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,27,26,21,28,22,25,20,16,12,7,23,24,17,8,6,9,14,4,11,13,19,18,15,5,3,10/rA:29nCCOCOCCCCSNCNCOCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;s21;s22;s19s23;d24;s25;d26;d23s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O4S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1073 |
Area: | 612.297 |
Solvation: | -4.20015 |
Coulombic: | -57.1005 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.475 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.36 |
LogP (Chemaxon): | 2.3 |
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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