Chemical ID: 6898230

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OC)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue