12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

C18H19N3O2S — CID 92599937

IUPAC12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCOc1cccc(CN2CCc3nc4ccsc4c(=O)n3CC2)c1
InChIInChI=1S/C18H19N3O2S/c1-23-14-4-2-3-13(11-14)12-20-7-5-16-19-15-6-10-24-17(15)18(22)21(16)9-8-20/h2-4,6,10-11H,5,7-9,12H2,1H3
InChIKeyUMMIJWLPZJZHNI-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.52
Rot. Bonds3

About 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 92599937) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID92599937
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCOc1cccc(CN2CCc3nc4ccsc4c(=O)n3CC2)c1
InChIInChI=1S/C18H19N3O2S/c1-23-14-4-2-3-13(11-14)12-20-7-5-16-19-15-6-10-24-17(15)18(22)21(16)9-8-20/h2-4,6,10-11H,5,7-9,12H2,1H3
InChIKeyUMMIJWLPZJZHNI-UHFFFAOYSA-N
XLogP2.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one with MolForge

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Related Compounds

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12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92563988
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Frequently Asked Questions

What is the IUPAC name of 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 92599937) is 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is COc1cccc(CN2CCc3nc4ccsc4c(=O)n3CC2)c1.
What is the InChIKey of 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is UMMIJWLPZJZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-23-14-4-2-3-13(11-14)12-20-7-5-16-19-15-6-10-24-17(15)18(22)21(16)9-8-20/h2-4,6,10-11H,5,7-9,12H2,1H3.
What are the key properties of 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 341.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 92599937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).