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

C25H28N4O5S — CID 87728607

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

2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid (PubChem CID 87728607) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid
• PubChem CID: 87728607
• Molecular Formula: C25H28N4O5S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.18
• IUPAC Name: 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid
• SMILES: COc1c(C)cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)O
• InChI: InChI=1S/C25H28N4O5S/c1-14-10-16(12-19(24(30)31)22(14)33-4)18(8-7-9-21-26-28-29(3)27-21)17-11-15(2)23(34-5)20(13-17)25(32)35-6/h8,10-13H,7,9H2,1-6H3,(H,30,31)
• InChIKey: DPFPMBFVQPSNMI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 116.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid (CID 87728607) is 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid.

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

The canonical SMILES for 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid is COc1c(C)cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)O.

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

The InChIKey is DPFPMBFVQPSNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-14-10-16(12-19(24(30)31)22(14)33-4)18(8-7-9-21-26-28-29(3)27-21)17-11-15(2)23(34-5)20(13-17)25(32)35-6/h8,10-13H,7,9H2,1-6H3,(H,30,31).

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

2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid has a molecular weight of 496.59 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoic acid is sourced from PubChem (CID 87728607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).