methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate

C25H27NO3S3 — CID 58209668

About methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate

methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate (PubChem CID 58209668) has the molecular formula C25H27NO3S3 and a molecular weight of 485.70 g/mol. Its IUPAC name is methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate
• PubChem CID: 58209668
• Molecular Formula: C25H27NO3S3
• Molecular Weight: 485.70 g/mol
• Exact Mass: 485.12
• IUPAC Name: methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(CC(=S)C/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)s1
• InChI: InChI=1S/C25H27NO3S3/c1-15(26-13-18(30)12-19-10-11-21(32-19)24(28)29-5)20-14-31-23(22(20)27)16-6-8-17(9-7-16)25(2,3)4/h6-11,14,27H,12-13H2,1-5H3/b26-15+
• InChIKey: HEKQMBPMDUZTRJ-CVKSISIWSA-N
• XLogP: 6.69
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate (CID 58209668) is methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate is COC(=O)c1ccc(CC(=S)C/N=C(\C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)s1.

What is the InChIKey of methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate?

The InChIKey is HEKQMBPMDUZTRJ-CVKSISIWSA-N. The full InChI is InChI=1S/C25H27NO3S3/c1-15(26-13-18(30)12-19-10-11-21(32-19)24(28)29-5)20-14-31-23(22(20)27)16-6-8-17(9-7-16)25(2,3)4/h6-11,14,27H,12-13H2,1-5H3/b26-15+.

What are the key properties of methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate?

methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate has a molecular weight of 485.70 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]thiophene-2-carboxylate is sourced from PubChem (CID 58209668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).