4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile

C20H17N3O2S — CID 91897460

About 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile

4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile (PubChem CID 91897460) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile.

Molecular Properties

• Compound Name: 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile
• PubChem CID: 91897460
• Molecular Formula: C20H17N3O2S
• Molecular Weight: 363.44 g/mol
• Exact Mass: 363.10
• IUPAC Name: 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile
• SMILES: [H]/N=C1\Oc2c(sc3nc(C)cc(C)c23)C(c2ccc(OC)cc2)C1C#N
• InChI: InChI=1S/C20H17N3O2S/c1-10-8-11(2)23-20-15(10)17-18(26-20)16(14(9-21)19(22)25-17)12-4-6-13(24-3)7-5-12/h4-8,14,16,22H,1-3H3/b22-19-
• InChIKey: MWIZSGQVZHZPEI-QOCHGBHMSA-N
• XLogP: 4.56
• TPSA: 78.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.44
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile?

The IUPAC name of 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile (CID 91897460) is 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile.

What is the SMILES notation for 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile?

The canonical SMILES for 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile is [H]/N=C1\Oc2c(sc3nc(C)cc(C)c23)C(c2ccc(OC)cc2)C1C#N.

What is the InChIKey of 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile?

The InChIKey is MWIZSGQVZHZPEI-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-10-8-11(2)23-20-15(10)17-18(26-20)16(14(9-21)19(22)25-17)12-4-6-13(24-3)7-5-12/h4-8,14,16,22H,1-3H3/b22-19-.

What are the key properties of 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile?

4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-imino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonitrile is sourced from PubChem (CID 91897460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).