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

C19H21N3O2S — CID 92587637

IUPAC12-[(2-ethoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCCOc1ccccc1CN1CCc2nc3ccsc3c(=O)n2CC1
InChIInChI=1S/C19H21N3O2S/c1-2-24-16-6-4-3-5-14(16)13-21-9-7-17-20-15-8-12-25-18(15)19(23)22(17)11-10-21/h3-6,8,12H,2,7,9-11,13H2,1H3
InChIKeyZKHKWPUJICJVNU-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.91
Rot. Bonds4

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

12-[(2-ethoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 92587637) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 12-[(2-ethoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name12-[(2-ethoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID92587637
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name12-[(2-ethoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCCOc1ccccc1CN1CCc2nc3ccsc3c(=O)n2CC1
InChIInChI=1S/C19H21N3O2S/c1-2-24-16-6-4-3-5-14(16)13-21-9-7-17-20-15-8-12-25-18(15)19(23)22(17)11-10-21/h3-6,8,12H,2,7,9-11,13H2,1H3
InChIKeyZKHKWPUJICJVNU-UHFFFAOYSA-N
XLogP2.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 92587637) is 12-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is CCOc1ccccc1CN1CCc2nc3ccsc3c(=O)n2CC1.
What is the InChIKey of 12-[(2-ethoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is ZKHKWPUJICJVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-2-24-16-6-4-3-5-14(16)13-21-9-7-17-20-15-8-12-25-18(15)19(23)22(17)11-10-21/h3-6,8,12H,2,7,9-11,13H2,1H3.
What are the key properties of 12-[(2-ethoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
12-[(2-ethoxyphenyl)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 355.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-ethoxyphenyl)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 92587637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).