7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one

C16H13N5OS — CID 162649280

IUPAC7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one
SMILESO=c1c2ncccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIInChI=1S/C16H13N5OS/c22-14-13-12(7-4-9-17-13)21-15(18-19-16(21)23)20(14)10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,19,23)
InChIKeyUNXSVXQBBSODJB-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.34
Rot. Bonds3

About 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one

7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one (PubChem CID 162649280) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one.

Molecular Properties

Compound Name7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one
PubChem CID162649280
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one
SMILESO=c1c2ncccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIInChI=1S/C16H13N5OS/c22-14-13-12(7-4-9-17-13)21-15(18-19-16(21)23)20(14)10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,19,23)
InChIKeyUNXSVXQBBSODJB-UHFFFAOYSA-N
XLogP2.34
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one?
The IUPAC name of 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one (CID 162649280) is 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one.
What is the SMILES notation for 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one?
The canonical SMILES for 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one is O=c1c2ncccc2n2c(=S)[nH]nc2n1CCc1ccccc1.
What is the InChIKey of 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one?
The InChIKey is UNXSVXQBBSODJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c22-14-13-12(7-4-9-17-13)21-15(18-19-16(21)23)20(14)10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,19,23).
What are the key properties of 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one?
7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one has a molecular weight of 323.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylethyl)-3-sulfanylidene-2,4,5,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-8-one is sourced from PubChem (CID 162649280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).