2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium

C20H23N2O4S+ — CID 7106767

About 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium

2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium (PubChem CID 7106767) has the molecular formula C20H23N2O4S+ and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
• PubChem CID: 7106767
• Molecular Formula: C20H23N2O4S+
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.14
• IUPAC Name: 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
• SMILES: COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1
• InChI: InChI=1S/C20H22N2O4S/c1-21(2)10-11-22-17(13-6-8-14(26-3)9-7-13)16(19(24)20(22)25)18(23)15-5-4-12-27-15/h4-9,12,17,24H,10-11H2,1-3H3/p+1/t17-/m0/s1
• InChIKey: ZCMKYAVYDJEKAW-KRWDZBQOSA-O
• XLogP: 1.48
• TPSA: 71.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?

The IUPAC name of 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium (CID 7106767) is 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium.

What is the SMILES notation for 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?

The canonical SMILES for 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium is COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1.

What is the InChIKey of 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?

The InChIKey is ZCMKYAVYDJEKAW-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H22N2O4S/c1-21(2)10-11-22-17(13-6-8-14(26-3)9-7-13)16(19(24)20(22)25)18(23)15-5-4-12-27-15/h4-9,12,17,24H,10-11H2,1-3H3/p+1/t17-/m0/s1.

What are the key properties of 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?

2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium has a molecular weight of 387.48 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7106767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).