9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen

C20H24N2OS — CID 178136016

IUPAC9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen
SMILESO=C1NCCc2c[nH]c3cccc(c23)C1CSCc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C20H20N2OS.2H2/c23-20-17(13-24-12-14-5-2-1-3-6-14)16-7-4-8-18-19(16)15(11-22-18)9-10-21-20;;/h1-8,11,17,22H,9-10,12-13H2,(H,21,23);2*1H
InChIKeyQIJCDNRUGZGKKK-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.35
Rot. Bonds4

About 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen

9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen (PubChem CID 178136016) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen.

Molecular Properties

Compound Name9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen
PubChem CID178136016
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen
SMILESO=C1NCCc2c[nH]c3cccc(c23)C1CSCc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C20H20N2OS.2H2/c23-20-17(13-24-12-14-5-2-1-3-6-14)16-7-4-8-18-19(16)15(11-22-18)9-10-21-20;;/h1-8,11,17,22H,9-10,12-13H2,(H,21,23);2*1H
InChIKeyQIJCDNRUGZGKKK-UHFFFAOYSA-N
XLogP4.35
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen?
The IUPAC name of 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen (CID 178136016) is 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen.
What is the SMILES notation for 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen?
The canonical SMILES for 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen is O=C1NCCc2c[nH]c3cccc(c23)C1CSCc1ccccc1.[H][H].[H][H].
What is the InChIKey of 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen?
The InChIKey is QIJCDNRUGZGKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS.2H2/c23-20-17(13-24-12-14-5-2-1-3-6-14)16-7-4-8-18-19(16)15(11-22-18)9-10-21-20;;/h1-8,11,17,22H,9-10,12-13H2,(H,21,23);2*1H.
What are the key properties of 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen?
9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen has a molecular weight of 340.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen is sourced from PubChem (CID 178136016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).