4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile

C28H20N4O2S2 — CID 25098790

About 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile

4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile (PubChem CID 25098790) has the molecular formula C28H20N4O2S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile
• PubChem CID: 25098790
• Molecular Formula: C28H20N4O2S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.10
• IUPAC Name: 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(SC)nc(-c4ccc5ccccc5c4)c32)cc1
• InChI: InChI=1S/C28H20N4O2S2/c1-33-19-11-9-16(10-12-19)21-20(14-29)26(30)34-24-22-23(31-28(35-2)32-27(22)36-25(21)24)18-8-7-15-5-3-4-6-17(15)13-18/h3-13,21H,30H2,1-2H3
• InChIKey: QYNCSRHSOKIVHE-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile?

The IUPAC name of 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile (CID 25098790) is 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile.

What is the SMILES notation for 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile?

The canonical SMILES for 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(SC)nc(-c4ccc5ccccc5c4)c32)cc1.

What is the InChIKey of 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile?

The InChIKey is QYNCSRHSOKIVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O2S2/c1-33-19-11-9-16(10-12-19)21-20(14-29)26(30)34-24-22-23(31-28(35-2)32-27(22)36-25(21)24)18-8-7-15-5-3-4-6-17(15)13-18/h3-13,21H,30H2,1-2H3.

What are the key properties of 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile?

4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile has a molecular weight of 508.63 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile is sourced from PubChem (CID 25098790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).