methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate

C26H30N4O5S — CID 25020082

About methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate

methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate (PubChem CID 25020082) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
• PubChem CID: 25020082
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
• SMILES: COC(=O)c1cc(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc(C)c1OC
• InChI: InChI=1S/C26H30N4O5S/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h9,11-14H,8,10H2,1-7H3/b19-9+
• InChIKey: PVMUKOHTJHGTAB-DJKKODMXSA-N
• XLogP: 4.20
• TPSA: 105.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate?

The IUPAC name of methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate (CID 25020082) is methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate.

What is the SMILES notation for methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate?

The canonical SMILES for methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate is COC(=O)c1cc(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc(C)c1OC.

What is the InChIKey of methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate?

The InChIKey is PVMUKOHTJHGTAB-DJKKODMXSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h9,11-14H,8,10H2,1-7H3/b19-9+.

What are the key properties of methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate?

methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate has a molecular weight of 510.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 25020082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).