6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid

C24H20N6O2S2 — CID 15291925

About 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid

6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid (PubChem CID 15291925) has the molecular formula C24H20N6O2S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
• PubChem CID: 15291925
• Molecular Formula: C24H20N6O2S2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.11
• IUPAC Name: 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
• SMILES: C=CCSc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C24H20N6O2S2/c1-3-12-33-24-25-19-14(2)34-21(23(31)32)20(19)30(24)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h3-11H,1,12-13H2,2H3,(H,31,32)(H,26,27,28,29)
• InChIKey: PMNHHNNSNCXDPU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

The IUPAC name of 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid (CID 15291925) is 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid.

What is the SMILES notation for 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

The canonical SMILES for 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid is C=CCSc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

The InChIKey is PMNHHNNSNCXDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S2/c1-3-12-33-24-25-19-14(2)34-21(23(31)32)20(19)30(24)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h3-11H,1,12-13H2,2H3,(H,31,32)(H,26,27,28,29).

What are the key properties of 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid has a molecular weight of 488.60 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid is sourced from PubChem (CID 15291925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).