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

C19H16N4O2S — CID 40683074

IUPAC2-(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
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccccc3)cnc12
InChIInChI=1S/C19H16N4O2S/c1-11-8-12(2)21-18-15(11)16-17(26-18)19(25)23(10-20-16)9-14(24)22-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,24)
InChIKeyJTDSURNBLCGLPR-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.26
Rot. Bonds3

About 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

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 (PubChem CID 40683074) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID40683074
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name2-(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
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccccc3)cnc12
InChIInChI=1S/C19H16N4O2S/c1-11-8-12(2)21-18-15(11)16-17(26-18)19(25)23(10-20-16)9-14(24)22-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,24)
InChIKeyJTDSURNBLCGLPR-UHFFFAOYSA-N
XLogP3.26
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)-N-phenylacetamide
CID 50807179
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-[(2R)-4-phenylbutan-2-yl]acetamide
CID 25347809
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-(2-fluoro-5-methylphenyl)acetamide
CID 9455208
N-(4-ethoxyphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide
CID 50807196
5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 12543303
N-benzyl-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-ethylacetamide
CID 7997418
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide
CID 50807210
5-[(2-fluorophenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 40683073
5-(2-chloroethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 15135816
(4-chlorophenyl)methyl 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)acetate
CID 27042295
N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50807174
N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccccc3)cnc12.
What is the InChIKey of 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?
The InChIKey is JTDSURNBLCGLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-11-8-12(2)21-18-15(11)16-17(26-18)19(25)23(10-20-16)9-14(24)22-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 364.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40683074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).