3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one

C34H23N3O5S2 — CID 4177315

About 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4177315) has the molecular formula C34H23N3O5S2 and a molecular weight of 617.71 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4177315
• Molecular Formula: C34H23N3O5S2
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.11
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)C1c1cccc(Oc2ccccc2)c1)c1cc2ccccc2o1
• InChI: InChI=1S/C34H23N3O5S2/c38-30(27-19-22-12-7-8-17-26(22)42-27)28-29(23-13-9-16-25(18-23)41-24-14-5-2-6-15-24)37(32(40)31(28)39)33-35-36-34(44-33)43-20-21-10-3-1-4-11-21/h1-19,29,39H,20H2
• InChIKey: MUJFCCUJMRIPPP-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (CID 4177315) is 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)C1c1cccc(Oc2ccccc2)c1)c1cc2ccccc2o1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is MUJFCCUJMRIPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O5S2/c38-30(27-19-22-12-7-8-17-26(22)42-27)28-29(23-13-9-16-25(18-23)41-24-14-5-2-6-15-24)37(32(40)31(28)39)33-35-36-34(44-33)43-20-21-10-3-1-4-11-21/h1-19,29,39H,20H2.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 617.71 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4177315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).