11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile

C19H13N3OS — CID 172635295

IUPAC11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile
SMILESCc1cc(C)c2c(n1)sc1c(-c3ccccc3)c(C#N)c(=O)[nH]c12
InChIInChI=1S/C19H13N3OS/c1-10-8-11(2)21-19-14(10)16-17(24-19)15(12-6-4-3-5-7-12)13(9-20)18(23)22-16/h3-8H,1-2H3,(H,22,23)
InChIKeyDTFSHGKJKNGFDG-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.29
Rot. Bonds1

About 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile

11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile (PubChem CID 172635295) has the molecular formula C19H13N3OS and a molecular weight of 331.40 g/mol. Its IUPAC name is 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile.

Molecular Properties

Compound Name11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile
PubChem CID172635295
Molecular FormulaC19H13N3OS
Molecular Weight331.40 g/mol
Exact Mass331.08
IUPAC Name11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile
SMILESCc1cc(C)c2c(n1)sc1c(-c3ccccc3)c(C#N)c(=O)[nH]c12
InChIInChI=1S/C19H13N3OS/c1-10-8-11(2)21-19-14(10)16-17(24-19)15(12-6-4-3-5-7-12)13(9-20)18(23)22-16/h3-8H,1-2H3,(H,22,23)
InChIKeyDTFSHGKJKNGFDG-UHFFFAOYSA-N
XLogP4.29
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile with MolForge

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Related Compounds

2-methyl-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 14269650
(4,6-dimethyl-3-phenylthieno[2,3-b]pyridine-2-carbonyl)azanide;rubidium(1+)
CID 144797022
11,13-dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 142344461
4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135428299
2-(4-methylphenyl)-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 12550717
5-[(2,6-dimethylphenyl)diazenyl]-2-oxo-4,6-diphenyl-1H-quinoline-3-carbonitrile
CID 102170072
N-ethyl-4,6-dimethyl-3-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 121479838
5-(2-hydroxyethyl)-11,13-dimethyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 42648366
3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonitrile
CID 749426
13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 101005680
4-(5-methylthiophen-2-yl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 19656648
4-(2,6-dichlorophenyl)-11-ethoxy-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile
CID 135507313

Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile?
The IUPAC name of 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile (CID 172635295) is 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile.
What is the SMILES notation for 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile?
The canonical SMILES for 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile is Cc1cc(C)c2c(n1)sc1c(-c3ccccc3)c(C#N)c(=O)[nH]c12.
What is the InChIKey of 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile?
The InChIKey is DTFSHGKJKNGFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3OS/c1-10-8-11(2)21-19-14(10)16-17(24-19)15(12-6-4-3-5-7-12)13(9-20)18(23)22-16/h3-8H,1-2H3,(H,22,23).
What are the key properties of 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile?
11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile has a molecular weight of 331.40 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile is sourced from PubChem (CID 172635295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).