5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C24H20N4O3S — CID 122454278

About 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid

5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454278) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 122454278
• Molecular Formula: C24H20N4O3S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.13
• IUPAC Name: 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: Cc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1Cc1ccc(=O)n(C)c1
• InChI: InChI=1S/C24H20N4O3S/c1-15-9-17(27-8-7-25-14-27)4-5-18(15)19-10-21-20(11-22(32-21)24(30)31)28(19)13-16-3-6-23(29)26(2)12-16/h3-12,14H,13H2,1-2H3,(H,30,31)
• InChIKey: IZVLMBMRUNELTP-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454278) is 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)O)cc2n1Cc1ccc(=O)n(C)c1.

What is the InChIKey of 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is IZVLMBMRUNELTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-15-9-17(27-8-7-25-14-27)4-5-18(15)19-10-21-20(11-22(32-21)24(30)31)28(19)13-16-3-6-23(29)26(2)12-16/h3-12,14H,13H2,1-2H3,(H,30,31).

What are the key properties of 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 444.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).