Chemical ID: 6150222

Cc1c(sc2c1c(nc(n2)SCC(=O)Nc3ccccc3OC)O)C
Chemical ID:
6150222
Name [?]:
2-[(5-hydroxy-7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-3-yl)sulfanyl]-N-(2-methoxyphenyl)-acetamide
SMILES [?]:
Cc1c(sc2c1c(nc(n2)SCC(=O)Nc3ccccc3OC)O)C
InChi [?]:
InChI=1/C17H17N3O3S2/c1-9-10(2)25-16-14(9)15(22)19-17(20-16)24-8-13(21)18-11-6-4-5-7-12(11)23-3/h4-7H,8H2,1-3H3,(H,18,21)(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,25,23,18,19,17,20,12,2,3,16,21,13,6,7,5,9,15,8,10,14,24,22,11,4/rA:25nCCCSCCCNCNSCCONCCCCCCOCOC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s22;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17N3O3S2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.1649
Area:576.552
Solvation:-4.24892
Coulombic:-56.9663
Bond Count [?]
All:27
Single:19
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:375.467
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.13
LogP (Chemaxon):4.11

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