3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol

C16H23N3O2S2 — CID 3559968

About 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol

3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol (PubChem CID 3559968) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol
• PubChem CID: 3559968
• Molecular Formula: C16H23N3O2S2
• Molecular Weight: 353.51 g/mol
• Exact Mass: 353.12
• IUPAC Name: 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol
• SMILES: CCC1(C)Cc2c(sc3nc(SC)nc(NCCCO)c23)CO1
• InChI: InChI=1S/C16H23N3O2S2/c1-4-16(2)8-10-11(9-21-16)23-14-12(10)13(17-6-5-7-20)18-15(19-14)22-3/h20H,4-9H2,1-3H3,(H,17,18,19)
• InChIKey: XSCAVVMVIYWFQF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol?

The IUPAC name of 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol (CID 3559968) is 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol.

What is the SMILES notation for 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol?

The canonical SMILES for 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol is CCC1(C)Cc2c(sc3nc(SC)nc(NCCCO)c23)CO1.

What is the InChIKey of 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol?

The InChIKey is XSCAVVMVIYWFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-4-16(2)8-10-11(9-21-16)23-14-12(10)13(17-6-5-7-20)18-15(19-14)22-3/h20H,4-9H2,1-3H3,(H,17,18,19).

What are the key properties of 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol?

3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol has a molecular weight of 353.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol is sourced from PubChem (CID 3559968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).