5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile

C15H13N3OS — CID 12862373

IUPAC5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
SMILESCCCCc1cc2c(=O)n3cc(C#N)ccc3nc2s1
InChIInChI=1S/C15H13N3OS/c1-2-3-4-11-7-12-14(20-11)17-13-6-5-10(8-16)9-18(13)15(12)19/h5-7,9H,2-4H2,1H3
InChIKeyQRJXPEFYPSTXKW-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.12
Rot. Bonds3

About 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile

5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile (PubChem CID 12862373) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
PubChem CID12862373
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile
SMILESCCCCc1cc2c(=O)n3cc(C#N)ccc3nc2s1
InChIInChI=1S/C15H13N3OS/c1-2-3-4-11-7-12-14(20-11)17-13-6-5-10(8-16)9-18(13)15(12)19/h5-7,9H,2-4H2,1H3
InChIKeyQRJXPEFYPSTXKW-UHFFFAOYSA-N
XLogP3.12
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The IUPAC name of 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile (CID 12862373) is 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile.
What is the SMILES notation for 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The canonical SMILES for 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile is CCCCc1cc2c(=O)n3cc(C#N)ccc3nc2s1.
What is the InChIKey of 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
The InChIKey is QRJXPEFYPSTXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-2-3-4-11-7-12-14(20-11)17-13-6-5-10(8-16)9-18(13)15(12)19/h5-7,9H,2-4H2,1H3.
What are the key properties of 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile?
5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile has a molecular weight of 283.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carbonitrile is sourced from PubChem (CID 12862373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).