methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C32H31ClN4O3S — CID 133241854

About methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133241854) has the molecular formula C32H31ClN4O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 133241854
• Molecular Formula: C32H31ClN4O3S
• Molecular Weight: 587.15 g/mol
• Exact Mass: 586.18
• IUPAC Name: methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(N4CCC(C)CC4)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C32H31ClN4O3S/c1-20-14-17-36(18-15-20)26-11-10-23(19-24(26)33)37-30(29(35-32(37)41)25-5-3-4-16-34-25)28-13-12-27(40-28)21-6-8-22(9-7-21)31(38)39-2/h3-13,16,19-20,29-30H,14-15,17-18H2,1-2H3,(H,35,41)
• InChIKey: PYQHFFPVXGLQMH-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.15
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133241854) is methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(N4CCC(C)CC4)c(Cl)c3)o2)cc1.

What is the InChIKey of methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is PYQHFFPVXGLQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O3S/c1-20-14-17-36(18-15-20)26-11-10-23(19-24(26)33)37-30(29(35-32(37)41)25-5-3-4-16-34-25)28-13-12-27(40-28)21-6-8-22(9-7-21)31(38)39-2/h3-13,16,19-20,29-30H,14-15,17-18H2,1-2H3,(H,35,41).

What are the key properties of methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 587.15 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133241854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).