2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C35H32ClN3O7S2 — CID 4866030

About 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4866030) has the molecular formula C35H32ClN3O7S2 and a molecular weight of 706.24 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4866030
• Molecular Formula: C35H32ClN3O7S2
• Molecular Weight: 706.24 g/mol
• Exact Mass: 705.14
• IUPAC Name: 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC
• InChI: InChI=1S/C35H32ClN3O7S2/c1-4-6-16-45-24-15-14-20(17-26(24)44-5-2)29-28(30(40)27-18-21-11-9-13-25(43-3)32(21)46-27)31(41)33(42)39(29)34-37-38-35(48-34)47-19-22-10-7-8-12-23(22)36/h7-15,17-18,29,41H,4-6,16,19H2,1-3H3
• InChIKey: OZJBEIATRHPYLD-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 124.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.24
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4866030) is 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC.

What is the InChIKey of 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is OZJBEIATRHPYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O7S2/c1-4-6-16-45-24-15-14-20(17-26(24)44-5-2)29-28(30(40)27-18-21-11-9-13-25(43-3)32(21)46-27)31(41)33(42)39(29)34-37-38-35(48-34)47-19-22-10-7-8-12-23(22)36/h7-15,17-18,29,41H,4-6,16,19H2,1-3H3.

What are the key properties of 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 706.24 g/mol, XLogP of 8.60, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-ethoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4866030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).