methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate

C18H25N3O3S2 — CID 45371552

About methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate

methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate (PubChem CID 45371552) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate
• PubChem CID: 45371552
• Molecular Formula: C18H25N3O3S2
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.13
• IUPAC Name: methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate
• SMILES: COC(=O)C(CCSC)NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C18H25N3O3S2/c1-24-17(23)14(6-7-26-2)19-18(25)20-9-12-8-13(11-20)15-4-3-5-16(22)21(15)10-12/h3-5,12-14H,6-11H2,1-2H3,(H,19,25)
• InChIKey: UHKOZYRHRPPLCO-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.55
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate?

The IUPAC name of methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate (CID 45371552) is methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate.

What is the SMILES notation for methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate?

The canonical SMILES for methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate is COC(=O)C(CCSC)NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate?

The InChIKey is UHKOZYRHRPPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-24-17(23)14(6-7-26-2)19-18(25)20-9-12-8-13(11-20)15-4-3-5-16(22)21(15)10-12/h3-5,12-14H,6-11H2,1-2H3,(H,19,25).

What are the key properties of methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate?

methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate has a molecular weight of 395.55 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methylsulfanyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]butanoate is sourced from PubChem (CID 45371552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).