5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile

C12H7N3OS — CID 12953055

IUPAC5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile
SMILESCc1cc2nc3ccc(C#N)cn3c(=O)c2s1
InChIInChI=1S/C12H7N3OS/c1-7-4-9-11(17-7)12(16)15-6-8(5-13)2-3-10(15)14-9/h2-4,6H,1H3
InChIKeyKYKJIYDMBLFNDE-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.09
Rot. Bonds

About 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile

5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile (PubChem CID 12953055) has the molecular formula C12H7N3OS and a molecular weight of 241.28 g/mol. Its IUPAC name is 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile
PubChem CID12953055
Molecular FormulaC12H7N3OS
Molecular Weight241.28 g/mol
Exact Mass241.03
IUPAC Name5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile
SMILESCc1cc2nc3ccc(C#N)cn3c(=O)c2s1
InChIInChI=1S/C12H7N3OS/c1-7-4-9-11(17-7)12(16)15-6-8(5-13)2-3-10(15)14-9/h2-4,6H,1H3
InChIKeyKYKJIYDMBLFNDE-UHFFFAOYSA-N
XLogP2.09
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile?
The IUPAC name of 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile (CID 12953055) is 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile.
What is the SMILES notation for 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile?
The canonical SMILES for 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile is Cc1cc2nc3ccc(C#N)cn3c(=O)c2s1.
What is the InChIKey of 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile?
The InChIKey is KYKJIYDMBLFNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3OS/c1-7-4-9-11(17-7)12(16)15-6-8(5-13)2-3-10(15)14-9/h2-4,6H,1H3.
What are the key properties of 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile?
5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile has a molecular weight of 241.28 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carbonitrile is sourced from PubChem (CID 12953055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).