5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C18H18N2O2S — CID 4637398

IUPAC5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCOc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)c1
InChIInChI=1S/C18H18N2O2S/c1-22-12-7-5-6-11(10-12)16-19-17(21)15-13-8-3-2-4-9-14(13)23-18(15)20-16/h5-7,10H,2-4,8-9H2,1H3,(H,19,20,21)
InChIKeyOHQNHGDOKOMLFS-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.93
Rot. Bonds2

About 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 4637398) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID4637398
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCOc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)c1
InChIInChI=1S/C18H18N2O2S/c1-22-12-7-5-6-11(10-12)16-19-17(21)15-13-8-3-2-4-9-14(13)23-18(15)20-16/h5-7,10H,2-4,8-9H2,1H3,(H,19,20,21)
InChIKeyOHQNHGDOKOMLFS-UHFFFAOYSA-N
XLogP3.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Hydroxyphenyl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 703281
5-(4-methoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 727650
5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652191
5-(benzylsulfanylmethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652211
3-[(E)-(4-methoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 6874813
2-(3-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 961926
5-(4-Methoxy-phenyl)-3-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 709188
3-Allyl-5-(4-methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 709192
2-(4-ethoxyphenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2556334
2-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 775010
2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1548433
2-(4-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 11702125

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 4637398) is 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is COc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is OHQNHGDOKOMLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-22-12-7-5-6-11(10-12)16-19-17(21)15-13-8-3-2-4-9-14(13)23-18(15)20-16/h5-7,10H,2-4,8-9H2,1H3,(H,19,20,21).
What are the key properties of 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 326.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 4637398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).