(8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone

C17H15N3OS2 — CID 14067659

IUPAC(8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone
SMILESCSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CSCC2
InChIInChI=1S/C17H15N3OS2/c1-22-16-12-10-23-8-7-14(12)20-9-13(18-17(20)19-16)15(21)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
InChIKeyQGTOYFDVJYEWSD-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.47
Rot. Bonds3

About (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone

(8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone (PubChem CID 14067659) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone
PubChem CID14067659
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name(8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone
SMILESCSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CSCC2
InChIInChI=1S/C17H15N3OS2/c1-22-16-12-10-23-8-7-14(12)20-9-13(18-17(20)19-16)15(21)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
InChIKeyQGTOYFDVJYEWSD-UHFFFAOYSA-N
XLogP3.47
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone?
The IUPAC name of (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone (CID 14067659) is (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone.
What is the SMILES notation for (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone?
The canonical SMILES for (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone is CSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CSCC2.
What is the InChIKey of (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone?
The InChIKey is QGTOYFDVJYEWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-22-16-12-10-23-8-7-14(12)20-9-13(18-17(20)19-16)15(21)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3.
What are the key properties of (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone?
(8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone has a molecular weight of 341.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone is sourced from PubChem (CID 14067659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).