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

C24H22N6O2S2 — CID 15291928

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

6-methyl-2-propan-2-ylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid (PubChem CID 15291928) has the molecular formula C24H22N6O2S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 6-methyl-2-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
• PubChem CID: 15291928
• Molecular Formula: C24H22N6O2S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.12
• IUPAC Name: 6-methyl-2-propan-2-ylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
• SMILES: Cc1sc(C(=O)O)c2c1nc(SC(C)C)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C24H22N6O2S2/c1-13(2)33-24-25-19-14(3)34-21(23(31)32)20(19)30(24)12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h4-11,13H,12H2,1-3H3,(H,31,32)(H,26,27,28,29)
• InChIKey: GMNHDAGHKYYQOQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid (CID 15291928) is 6-methyl-2-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid is Cc1sc(C(=O)O)c2c1nc(SC(C)C)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is GMNHDAGHKYYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S2/c1-13(2)33-24-25-19-14(3)34-21(23(31)32)20(19)30(24)12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h4-11,13H,12H2,1-3H3,(H,31,32)(H,26,27,28,29).

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

6-methyl-2-propan-2-ylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid has a molecular weight of 490.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-propan-2-ylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid is sourced from PubChem (CID 15291928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).