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

C18H18N2O2S — CID 951414

IUPAC5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCOc1ccc(-c2cc3nc4n(c(=O)c3s2)CCCCC4)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-13-8-6-12(7-9-13)15-11-14-17(23-15)18(21)20-10-4-2-3-5-16(20)19-14/h6-9,11H,2-5,10H2,1H3
InChIKeyNHLZNZCCQRQBQW-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.86
Rot. Bonds2

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

5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 951414) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID951414
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCOc1ccc(-c2cc3nc4n(c(=O)c3s2)CCCCC4)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-13-8-6-12(7-9-13)15-11-14-17(23-15)18(21)20-10-4-2-3-5-16(20)19-14/h6-9,11H,2-5,10H2,1H3
InChIKeyNHLZNZCCQRQBQW-UHFFFAOYSA-N
XLogP3.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 951414) is 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCCCC4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is NHLZNZCCQRQBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-22-13-8-6-12(7-9-13)15-11-14-17(23-15)18(21)20-10-4-2-3-5-16(20)19-14/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 326.42 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 951414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).