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

C24H18N4O2S — CID 50807179

IUPAC2-(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
SMILESCc1cc(-c2ccccc2)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccccc3)cnc12
InChIInChI=1S/C24H18N4O2S/c1-15-12-18(16-8-4-2-5-9-16)20-21-22(31-23(20)26-15)24(30)28(14-25-21)13-19(29)27-17-10-6-3-7-11-17/h2-12,14H,13H2,1H3,(H,27,29)
InChIKeyYCALLEKDWDJLCP-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.62
Rot. Bonds4

About 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

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 (PubChem CID 50807179) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID50807179
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name2-(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
SMILESCc1cc(-c2ccccc2)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccccc3)cnc12
InChIInChI=1S/C24H18N4O2S/c1-15-12-18(16-8-4-2-5-9-16)20-21-22(31-23(20)26-15)24(30)28(14-25-21)13-19(29)27-17-10-6-3-7-11-17/h2-12,14H,13H2,1H3,(H,27,29)
InChIKeyYCALLEKDWDJLCP-UHFFFAOYSA-N
XLogP4.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-(3-bromophenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833835
N-(3-methylsulfanylphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833888
2-(3-ethyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl)-N-phenylacetamide
CID 53011903
N-(3,4-dimethoxyphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833803
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccccc2)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccccc3)cnc12.
What is the InChIKey of 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?
The InChIKey is YCALLEKDWDJLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-15-12-18(16-8-4-2-5-9-16)20-21-22(31-23(20)26-15)24(30)28(14-25-21)13-19(29)27-17-10-6-3-7-11-17/h2-12,14H,13H2,1H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 426.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50807179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).