(2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C25H24N2O5S — CID 27304806

About (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 27304806) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 27304806
• Molecular Formula: C25H24N2O5S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.14
• IUPAC Name: (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC
• InChI: InChI=1S/C25H24N2O5S/c1-3-31-18-10-9-17(13-19(18)32-4-2)22-21(23(28)20-8-6-12-33-20)24(29)25(30)27(22)15-16-7-5-11-26-14-16/h5-14,22,29H,3-4,15H2,1-2H3/t22-/m0/s1
• InChIKey: VDDMJUPRAWQUOK-QFIPXVFZSA-N
• XLogP: 4.72
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 27304806) is (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC.

What is the InChIKey of (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is VDDMJUPRAWQUOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-3-31-18-10-9-17(13-19(18)32-4-2)22-21(23(28)20-8-6-12-33-20)24(29)25(30)27(22)15-16-7-5-11-26-14-16/h5-14,22,29H,3-4,15H2,1-2H3/t22-/m0/s1.

What are the key properties of (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

(2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 464.54 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 27304806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).