3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one

C16H14N4OS — CID 137176278

IUPAC3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one
SMILESO=c1nc2n(c3ncccc13)C(CSc1ccccc1)CN2
InChIInChI=1S/C16H14N4OS/c21-15-13-7-4-8-17-14(13)20-11(9-18-16(20)19-15)10-22-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,19,21)
InChIKeyQUYKHUBAYYLFIO-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.55
Rot. Bonds3

About 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one

3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one (PubChem CID 137176278) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one
PubChem CID137176278
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one
SMILESO=c1nc2n(c3ncccc13)C(CSc1ccccc1)CN2
InChIInChI=1S/C16H14N4OS/c21-15-13-7-4-8-17-14(13)20-11(9-18-16(20)19-15)10-22-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,19,21)
InChIKeyQUYKHUBAYYLFIO-UHFFFAOYSA-N
XLogP2.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one?
The IUPAC name of 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one (CID 137176278) is 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one.
What is the SMILES notation for 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one?
The canonical SMILES for 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one is O=c1nc2n(c3ncccc13)C(CSc1ccccc1)CN2.
What is the InChIKey of 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one?
The InChIKey is QUYKHUBAYYLFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c21-15-13-7-4-8-17-14(13)20-11(9-18-16(20)19-15)10-22-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,19,21).
What are the key properties of 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one?
3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one has a molecular weight of 310.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)-2,5,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one is sourced from PubChem (CID 137176278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).