2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one

C38H33N3O7S2 — CID 4866111

About 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one

2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 4866111) has the molecular formula C38H33N3O7S2 and a molecular weight of 707.83 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 4866111
• Molecular Formula: C38H33N3O7S2
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.18
• IUPAC Name: 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC
• InChI: InChI=1S/C38H33N3O7S2/c1-4-5-18-47-27-17-16-23(19-29(27)46-3)32-31(33(42)30-20-24-12-9-15-28(45-2)35(24)48-30)34(43)36(44)41(32)37-39-40-38(50-37)49-21-25-13-8-11-22-10-6-7-14-26(22)25/h6-17,19-20,32,43H,4-5,18,21H2,1-3H3
• InChIKey: MWGSQTLEIHBFOX-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 124.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 4866111) is 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC.

What is the InChIKey of 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The InChIKey is MWGSQTLEIHBFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O7S2/c1-4-5-18-47-27-17-16-23(19-29(27)46-3)32-31(33(42)30-20-24-12-9-15-28(45-2)35(24)48-30)34(43)36(44)41(32)37-39-40-38(50-37)49-21-25-13-8-11-22-10-6-7-14-26(22)25/h6-17,19-20,32,43H,4-5,18,21H2,1-3H3.

What are the key properties of 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 707.83 g/mol, XLogP of 8.71, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 4866111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).