(2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C23H28N2O5S — CID 28768171

About (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 28768171) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 28768171
• Molecular Formula: C23H28N2O5S
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.17
• IUPAC Name: (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC
• InChI: InChI=1S/C23H28N2O5S/c1-5-30-16-10-9-15(14-17(16)29-4)20-19(21(26)18-8-6-13-31-18)22(27)23(28)25(20)12-7-11-24(2)3/h6,8-10,13-14,20,27H,5,7,11-12H2,1-4H3/t20-/m1/s1
• InChIKey: ZNRTVWLYNZXSSP-HXUWFJFHSA-N
• XLogP: 3.69
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 28768171) is (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC.

What is the InChIKey of (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is ZNRTVWLYNZXSSP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-5-30-16-10-9-15(14-17(16)29-4)20-19(21(26)18-8-6-13-31-18)22(27)23(28)25(20)12-7-11-24(2)3/h6,8-10,13-14,20,27H,5,7,11-12H2,1-4H3/t20-/m1/s1.

What are the key properties of (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

(2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 444.55 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 28768171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).