5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one

C16H14N2O3S — CID 661611

IUPAC5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one
SMILESCOc1ccc(-c2cc3nc4n(c(=O)c3s2)CCOC4)cc1
InChIInChI=1S/C16H14N2O3S/c1-20-11-4-2-10(3-5-11)13-8-12-15(22-13)16(19)18-6-7-21-9-14(18)17-12/h2-5,8H,6-7,9H2,1H3
InChIKeyXXVMCCFOZAIEBW-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.66
Rot. Bonds2

About 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one

5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one (PubChem CID 661611) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one
PubChem CID661611
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one
SMILESCOc1ccc(-c2cc3nc4n(c(=O)c3s2)CCOC4)cc1
InChIInChI=1S/C16H14N2O3S/c1-20-11-4-2-10(3-5-11)13-8-12-15(22-13)16(19)18-6-7-21-9-14(18)17-12/h2-5,8H,6-7,9H2,1H3
InChIKeyXXVMCCFOZAIEBW-UHFFFAOYSA-N
XLogP2.66
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
The IUPAC name of 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one (CID 661611) is 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
The canonical SMILES for 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one is COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCOC4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
The InChIKey is XXVMCCFOZAIEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-20-11-4-2-10(3-5-11)13-8-12-15(22-13)16(19)18-6-7-21-9-14(18)17-12/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one has a molecular weight of 314.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-11-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one is sourced from PubChem (CID 661611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).