1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C31H31N3O5S3 — CID 3380924

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3380924) has the molecular formula C31H31N3O5S3 and a molecular weight of 621.81 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3380924
• Molecular Formula: C31H31N3O5S3
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.14
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC
• InChI: InChI=1S/C31H31N3O5S3/c1-3-5-9-16-39-22-15-14-21(18-23(22)38-4-2)26-25(27(35)24-13-10-17-40-24)28(36)29(37)34(26)30-32-33-31(42-30)41-19-20-11-7-6-8-12-20/h6-8,10-15,17-18,26,36H,3-5,9,16,19H2,1-2H3
• InChIKey: MTKLZGZHUPEGIB-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3380924) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC.

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

The InChIKey is MTKLZGZHUPEGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S3/c1-3-5-9-16-39-22-15-14-21(18-23(22)38-4-2)26-25(27(35)24-13-10-17-40-24)28(36)29(37)34(26)30-32-33-31(42-30)41-19-20-11-7-6-8-12-20/h6-8,10-15,17-18,26,36H,3-5,9,16,19H2,1-2H3.

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 621.81 g/mol, XLogP of 7.64, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3380924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).