2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C29H31N3O5S — CID 6189533

About 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189533) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189533
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C29H31N3O5S/c1-5-36-24-17-21(12-14-23(24)37-16-15-18(2)3)26-25(22(33)13-11-20-9-7-6-8-10-20)27(34)28(35)32(26)29-31-30-19(4)38-29/h6-14,17-18,26,34H,5,15-16H2,1-4H3/b13-11+
• InChIKey: RBJNENZGFWOMOJ-ACCUITESSA-N
• XLogP: 5.85
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189533) is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

What is the SMILES notation for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The canonical SMILES for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)ccc1OCCC(C)C.

What is the InChIKey of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The InChIKey is RBJNENZGFWOMOJ-ACCUITESSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-5-36-24-17-21(12-14-23(24)37-16-15-18(2)3)26-25(22(33)13-11-20-9-7-6-8-10-20)27(34)28(35)32(26)29-31-30-19(4)38-29/h6-14,17-18,26,34H,5,15-16H2,1-4H3/b13-11+.

What are the key properties of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 533.65 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).