3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one

C34H30ClN3O6S2 — CID 3293090

About 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 3293090) has the molecular formula C34H30ClN3O6S2 and a molecular weight of 676.22 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
• PubChem CID: 3293090
• Molecular Formula: C34H30ClN3O6S2
• Molecular Weight: 676.22 g/mol
• Exact Mass: 675.13
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C34H30ClN3O6S2/c1-19(2)14-15-43-25-13-12-21(17-26(25)42-3)29-28(30(39)27-16-20-8-5-7-11-24(20)44-27)31(40)32(41)38(29)33-36-37-34(46-33)45-18-22-9-4-6-10-23(22)35/h4-13,16-17,19,29,40H,14-15,18H2,1-3H3
• InChIKey: HOXXKCFIRVDPGX-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.22
LogP ≤ 5	8.45
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 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one (CID 3293090) is 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCCC(C)C.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

The InChIKey is HOXXKCFIRVDPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O6S2/c1-19(2)14-15-43-25-13-12-21(17-26(25)42-3)29-28(30(39)27-16-20-8-5-7-11-24(20)44-27)31(40)32(41)38(29)33-36-37-34(46-33)45-18-22-9-4-6-10-23(22)35/h4-13,16-17,19,29,40H,14-15,18H2,1-3H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 676.22 g/mol, XLogP of 8.45, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 3293090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).