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

C28H22N2O4S — CID 27304290

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

(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 27304290) 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-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 27304290
• Molecular Formula: C28H22N2O4S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.13
• IUPAC Name: (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OCc2ccccc2)c1)c1cccs1
• InChI: InChI=1S/C28H22N2O4S/c31-26(23-12-6-14-35-23)24-25(30(28(33)27(24)32)17-20-9-5-13-29-16-20)21-10-4-11-22(15-21)34-18-19-7-2-1-3-8-19/h1-16,25,32H,17-18H2/t25-/m0/s1
• InChIKey: LDPKOZPHDNLDGC-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-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 27304290) is (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for (2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OCc2ccccc2)c1)c1cccs1.

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

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

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

(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-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-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 27304290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).