1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C25H32N2O5S — CID 4512545

About 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4512545) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4512545
• Molecular Formula: C25H32N2O5S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.20
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C
• InChI: InChI=1S/C25H32N2O5S/c1-16(2)10-13-32-18-9-8-17(15-19(18)31-5)22-21(23(28)20-7-6-14-33-20)24(29)25(30)27(22)12-11-26(3)4/h6-9,14-16,22,29H,10-13H2,1-5H3
• InChIKey: IHAFFXVGLQWNEL-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 4512545) is 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)ccc1OCCC(C)C.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is IHAFFXVGLQWNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-16(2)10-13-32-18-9-8-17(15-19(18)31-5)22-21(23(28)20-7-6-14-33-20)24(29)25(30)27(22)12-11-26(3)4/h6-9,14-16,22,29H,10-13H2,1-5H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 472.61 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4512545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).