S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate

C28H32N2O5S2 — CID 23624869

About S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate

S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate (PubChem CID 23624869) has the molecular formula C28H32N2O5S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate
• PubChem CID: 23624869
• Molecular Formula: C28H32N2O5S2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.18
• IUPAC Name: S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate
• SMILES: COc1c(C)cc(C(=CCCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
• InChI: InChI=1S/C28H32N2O5S2/c1-16-12-19(14-22(25(16)33-4)27(31)36-6)21(10-8-9-11-24-30-29-18(3)35-24)20-13-17(2)26(34-5)23(15-20)28(32)37-7/h10,12-15H,8-9,11H2,1-7H3
• InChIKey: KBMAVTQEWZZBBZ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 91.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate?

The IUPAC name of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate (CID 23624869) is S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate.

What is the SMILES notation for S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate?

The canonical SMILES for S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate is COc1c(C)cc(C(=CCCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC.

What is the InChIKey of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate?

The InChIKey is KBMAVTQEWZZBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S2/c1-16-12-19(14-22(25(16)33-4)27(31)36-6)21(10-8-9-11-24-30-29-18(3)35-24)20-13-17(2)26(34-5)23(15-20)28(32)37-7/h10,12-15H,8-9,11H2,1-7H3.

What are the key properties of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate?

S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate has a molecular weight of 540.71 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate is sourced from PubChem (CID 23624869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).