2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid

C23H18N4O3S3 — CID 18693059

About 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid

2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid (PubChem CID 18693059) has the molecular formula C23H18N4O3S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
• PubChem CID: 18693059
• Molecular Formula: C23H18N4O3S3
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.05
• IUPAC Name: 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
• SMILES: COc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)s[nH]2)cc1
• InChI: InChI=1S/C23H18N4O3S3/c1-12-17-18(19(32-12)21(28)29)27(22(24-17)30-2)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)20-25-23(31)33-26-20/h3-10H,11H2,1-2H3,(H,28,29)(H,25,26,31)
• InChIKey: CTCVUSJIXQJKTK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

The IUPAC name of 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid (CID 18693059) is 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

The canonical SMILES for 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid is COc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)s[nH]2)cc1.

What is the InChIKey of 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

The InChIKey is CTCVUSJIXQJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S3/c1-12-17-18(19(32-12)21(28)29)27(22(24-17)30-2)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)20-25-23(31)33-26-20/h3-10H,11H2,1-2H3,(H,28,29)(H,25,26,31).

What are the key properties of 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid has a molecular weight of 494.62 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid is sourced from PubChem (CID 18693059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).