1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone

C19H16N4OS — CID 110435071

IUPAC1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc3c2sc2nc(C)cc(C)c23)c1
InChIInChI=1S/C19H16N4OS/c1-10-7-11(2)22-19-15(10)16-17(25-19)18(21-9-20-16)23-14-6-4-5-13(8-14)12(3)24/h4-9H,1-3H3,(H,20,21,23)
InChIKeyIBBSRXMEXIEAFA-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.80
Rot. Bonds3

About 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone

1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone (PubChem CID 110435071) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone
PubChem CID110435071
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc3c2sc2nc(C)cc(C)c23)c1
InChIInChI=1S/C19H16N4OS/c1-10-7-11(2)22-19-15(10)16-17(25-19)18(21-9-20-16)23-14-6-4-5-13(8-14)12(3)24/h4-9H,1-3H3,(H,20,21,23)
InChIKeyIBBSRXMEXIEAFA-UHFFFAOYSA-N
XLogP4.80
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone with MolForge

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Related Compounds

1-[3-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenyl]ethanone
CID 110435109
1-[3-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]ethanone
CID 17422025
N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 155806660
1-[3-[(8-bromoquinazolin-4-yl)amino]phenyl]ethanone
CID 110434526
1-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21011274
1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547428
5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol
CID 110432218
1-[3-[[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547417
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-phenylacetamide
CID 40683074
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 2791328

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone (CID 110435071) is 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc3c2sc2nc(C)cc(C)c23)c1.
What is the InChIKey of 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone?
The InChIKey is IBBSRXMEXIEAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-10-7-11(2)22-19-15(10)16-17(25-19)18(21-9-20-16)23-14-6-4-5-13(8-14)12(3)24/h4-9H,1-3H3,(H,20,21,23).
What are the key properties of 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone?
1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone has a molecular weight of 348.43 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone is sourced from PubChem (CID 110435071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).