butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate

C19H26N4O3S2 — CID 74638284

About butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate

butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate (PubChem CID 74638284) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate.

Molecular Properties

• Compound Name: butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate
• PubChem CID: 74638284
• Molecular Formula: C19H26N4O3S2
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.14
• IUPAC Name: butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate
• SMILES: CCCCOC(=O)C(C)=NNc1nc(SC)nc2sc3c(c12)CC(C)(C)OC3
• InChI: InChI=1S/C19H26N4O3S2/c1-6-7-8-25-17(24)11(2)22-23-15-14-12-9-19(3,4)26-10-13(12)28-16(14)21-18(20-15)27-5/h6-10H2,1-5H3,(H,20,21,23)
• InChIKey: AGQGXIUOYWERFD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate?

The IUPAC name of butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate (CID 74638284) is butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate.

What is the SMILES notation for butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate?

The canonical SMILES for butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate is CCCCOC(=O)C(C)=NNc1nc(SC)nc2sc3c(c12)CC(C)(C)OC3.

What is the InChIKey of butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate?

The InChIKey is AGQGXIUOYWERFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-6-7-8-25-17(24)11(2)22-23-15-14-12-9-19(3,4)26-10-13(12)28-16(14)21-18(20-15)27-5/h6-10H2,1-5H3,(H,20,21,23).

What are the key properties of butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate?

butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate has a molecular weight of 422.58 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate is sourced from PubChem (CID 74638284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).