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

C32H25N3O5S3 — CID 18813541

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18813541) has the molecular formula C32H25N3O5S3 and a molecular weight of 627.77 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18813541
• Molecular Formula: C32H25N3O5S3
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.10
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H25N3O5S3/c1-39-24-17-22(14-15-23(24)40-18-20-9-4-2-5-10-20)27-26(28(36)25-13-8-16-41-25)29(37)30(38)35(27)31-33-34-32(43-31)42-19-21-11-6-3-7-12-21/h2-17,27,37H,18-19H2,1H3
• InChIKey: YLZSXTAPCANQNM-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 18813541) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1.

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

The InChIKey is YLZSXTAPCANQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O5S3/c1-39-24-17-22(14-15-23(24)40-18-20-9-4-2-5-10-20)27-26(28(36)25-13-8-16-41-25)29(37)30(38)35(27)31-33-34-32(43-31)42-19-21-11-6-3-7-12-21/h2-17,27,37H,18-19H2,1H3.

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 627.77 g/mol, XLogP of 7.26, 11 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)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18813541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).