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

C28H22N2O4S — CID 40616279

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

(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 40616279) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 40616279
• Molecular Formula: C28H22N2O4S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.13
• IUPAC Name: (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccc(OCc2ccccc2)c1)c1cccs1
• InChI: InChI=1S/C28H22N2O4S/c31-26(23-10-5-15-35-23)24-25(30(28(33)27(24)32)17-19-11-13-29-14-12-19)21-8-4-9-22(16-21)34-18-20-6-2-1-3-7-20/h1-16,25,32H,17-18H2/t25-/m0/s1
• InChIKey: CBDXXHGBHMYGCC-VWLOTQADSA-N
• XLogP: 5.50
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 40616279) is (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccc(OCc2ccccc2)c1)c1cccs1.

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

The InChIKey is CBDXXHGBHMYGCC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H22N2O4S/c31-26(23-10-5-15-35-23)24-25(30(28(33)27(24)32)17-19-11-13-29-14-12-19)21-8-4-9-22(16-21)34-18-20-6-2-1-3-7-20/h1-16,25,32H,17-18H2/t25-/m0/s1.

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

(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 482.56 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 40616279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).