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

C34H29Cl2N3O7S2 — CID 5259348

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

2-(4-butoxy-3-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 5259348) has the molecular formula C34H29Cl2N3O7S2 and a molecular weight of 726.66 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)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-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 5259348
• Molecular Formula: C34H29Cl2N3O7S2
• Molecular Weight: 726.66 g/mol
• Exact Mass: 725.08
• IUPAC Name: 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)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(SCc3ccc(Cl)cc3Cl)s2)cc1OC
• InChI: InChI=1S/C34H29Cl2N3O7S2/c1-4-5-13-45-23-12-10-18(14-25(23)44-3)28-27(29(40)26-15-19-7-6-8-24(43-2)31(19)46-26)30(41)32(42)39(28)33-37-38-34(48-33)47-17-20-9-11-21(35)16-22(20)36/h6-12,14-16,28,41H,4-5,13,17H2,1-3H3
• InChIKey: BGDPMBLHHOETSQ-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 124.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.66
LogP ≤ 5	8.86
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-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)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-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 5259348) is 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)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-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)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-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)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(SCc3ccc(Cl)cc3Cl)s2)cc1OC.

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

The InChIKey is BGDPMBLHHOETSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N3O7S2/c1-4-5-13-45-23-12-10-18(14-25(23)44-3)28-27(29(40)26-15-19-7-6-8-24(43-2)31(19)46-26)30(41)32(42)39(28)33-37-38-34(48-33)47-17-20-9-11-21(35)16-22(20)36/h6-12,14-16,28,41H,4-5,13,17H2,1-3H3.

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

2-(4-butoxy-3-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)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 726.66 g/mol, XLogP of 8.86, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)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 5259348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).