3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide

C34H33FN2O5S — CID 140899220

About 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide

3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide (PubChem CID 140899220) has the molecular formula C34H33FN2O5S and a molecular weight of 600.71 g/mol. Its IUPAC name is 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide.

Molecular Properties

• Compound Name: 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide
• PubChem CID: 140899220
• Molecular Formula: C34H33FN2O5S
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.21
• IUPAC Name: 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide
• SMILES: COC(OC)C1CCN(c2ccc(OC3=C(c4ccc(F)cc4)S(=O)c4cc(OCc5ccccc5)ccc43)cn2)CC1
• InChI: InChI=1S/C34H33FN2O5S/c1-39-34(40-2)25-16-18-37(19-17-25)31-15-13-28(21-36-31)42-32-29-14-12-27(41-22-23-6-4-3-5-7-23)20-30(29)43(38)33(32)24-8-10-26(35)11-9-24/h3-15,20-21,25,34H,16-19,22H2,1-2H3
• InChIKey: DVACGIVNSWHEJP-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide?

The IUPAC name of 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide (CID 140899220) is 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide.

What is the SMILES notation for 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide?

The canonical SMILES for 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide is COC(OC)C1CCN(c2ccc(OC3=C(c4ccc(F)cc4)S(=O)c4cc(OCc5ccccc5)ccc43)cn2)CC1.

What is the InChIKey of 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide?

The InChIKey is DVACGIVNSWHEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O5S/c1-39-34(40-2)25-16-18-37(19-17-25)31-15-13-28(21-36-31)42-32-29-14-12-27(41-22-23-6-4-3-5-7-23)20-30(29)43(38)33(32)24-8-10-26(35)11-9-24/h3-15,20-21,25,34H,16-19,22H2,1-2H3.

What are the key properties of 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide?

3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide has a molecular weight of 600.71 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide is sourced from PubChem (CID 140899220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).