7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

C17H14N4O2S — CID 705811

IUPAC7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCOc1ccccc1-n1c(=O)c2c3c(sc2n2cnnc12)CCC3
InChIInChI=1S/C17H14N4O2S/c1-23-12-7-3-2-6-11(12)21-15(22)14-10-5-4-8-13(10)24-16(14)20-9-18-19-17(20)21/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyXQKCMKOYKGUIOY-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.59
Rot. Bonds2

About 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (PubChem CID 705811) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
PubChem CID705811
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCOc1ccccc1-n1c(=O)c2c3c(sc2n2cnnc12)CCC3
InChIInChI=1S/C17H14N4O2S/c1-23-12-7-3-2-6-11(12)21-15(22)14-10-5-4-8-13(10)24-16(14)20-9-18-19-17(20)21/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyXQKCMKOYKGUIOY-UHFFFAOYSA-N
XLogP2.59
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The IUPAC name of 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (CID 705811) is 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.
What is the SMILES notation for 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The canonical SMILES for 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is COc1ccccc1-n1c(=O)c2c3c(sc2n2cnnc12)CCC3.
What is the InChIKey of 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The InChIKey is XQKCMKOYKGUIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-23-12-7-3-2-6-11(12)21-15(22)14-10-5-4-8-13(10)24-16(14)20-9-18-19-17(20)21/h2-3,6-7,9H,4-5,8H2,1H3.
What are the key properties of 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one has a molecular weight of 338.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is sourced from PubChem (CID 705811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).