methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate

C25H21NO5S — CID 108684991

About methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate

methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate (PubChem CID 108684991) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate
• PubChem CID: 108684991
• Molecular Formula: C25H21NO5S
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.11
• IUPAC Name: methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2C)cc1
• InChI: InChI=1S/C25H21NO5S/c1-15-6-3-4-7-18(15)22-21(23(28)19-8-5-13-32-19)24(29)25(30)26(22)17-11-9-16(10-12-17)14-20(27)31-2/h3-13,22,29H,14H2,1-2H3
• InChIKey: IDKNKUJEBHZWLS-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate (CID 108684991) is methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2C)cc1.

What is the InChIKey of methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate?

The InChIKey is IDKNKUJEBHZWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-15-6-3-4-7-18(15)22-21(23(28)19-8-5-13-32-19)24(29)25(30)26(22)17-11-9-16(10-12-17)14-20(27)31-2/h3-13,22,29H,14H2,1-2H3.

What are the key properties of methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate?

methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate has a molecular weight of 447.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate is sourced from PubChem (CID 108684991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).