2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C32H33N3O5S3 — CID 3380925

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

2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3380925) has the molecular formula C32H33N3O5S3 and a molecular weight of 635.83 g/mol. Its IUPAC name is 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3380925
• Molecular Formula: C32H33N3O5S3
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.16
• IUPAC Name: 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC
• InChI: InChI=1S/C32H33N3O5S3/c1-4-6-7-16-40-23-15-14-22(18-24(23)39-5-2)27-26(28(36)25-9-8-17-41-25)29(37)30(38)35(27)31-33-34-32(43-31)42-19-21-12-10-20(3)11-13-21/h8-15,17-18,27,37H,4-7,16,19H2,1-3H3
• InChIKey: AXIVPGPLRGHPQZ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	7.95
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 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3380925) is 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC.

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

The InChIKey is AXIVPGPLRGHPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5S3/c1-4-6-7-16-40-23-15-14-22(18-24(23)39-5-2)27-26(28(36)25-9-8-17-41-25)29(37)30(38)35(27)31-33-34-32(43-31)42-19-21-12-10-20(3)11-13-21/h8-15,17-18,27,37H,4-7,16,19H2,1-3H3.

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

2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 635.83 g/mol, XLogP of 7.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3380925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).