3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide

C29H30FNO4S — CID 158953342

IUPAC3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide
SMILESCOC(OC)C1CCN(c2ccc(OC3=C(c4ccc(F)cc4)S(=O)c4cc(C)ccc43)cc2)CC1
InChIInChI=1S/C29H30FNO4S/c1-19-4-13-25-26(18-19)36(32)28(20-5-7-22(30)8-6-20)27(25)35-24-11-9-23(10-12-24)31-16-14-21(15-17-31)29(33-2)34-3/h4-13,18,21,29H,14-17H2,1-3H3
InChIKeyICDCZKOVRHRAOU-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.00
Rot. Bonds7

About 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide

3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide (PubChem CID 158953342) has the molecular formula C29H30FNO4S and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide.

Molecular Properties

Compound Name3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide
PubChem CID158953342
Molecular FormulaC29H30FNO4S
Molecular Weight507.63 g/mol
Exact Mass507.19
IUPAC Name3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide
SMILESCOC(OC)C1CCN(c2ccc(OC3=C(c4ccc(F)cc4)S(=O)c4cc(C)ccc43)cc2)CC1
InChIInChI=1S/C29H30FNO4S/c1-19-4-13-25-26(18-19)36(32)28(20-5-7-22(30)8-6-20)27(25)35-24-11-9-23(10-12-24)31-16-14-21(15-17-31)29(33-2)34-3/h4-13,18,21,29H,14-17H2,1-3H3
InChIKeyICDCZKOVRHRAOU-UHFFFAOYSA-N
XLogP6.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide?
The IUPAC name of 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide (CID 158953342) is 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide.
What is the SMILES notation for 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide?
The canonical SMILES for 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide is COC(OC)C1CCN(c2ccc(OC3=C(c4ccc(F)cc4)S(=O)c4cc(C)ccc43)cc2)CC1.
What is the InChIKey of 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide?
The InChIKey is ICDCZKOVRHRAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO4S/c1-19-4-13-25-26(18-19)36(32)28(20-5-7-22(30)8-6-20)27(25)35-24-11-9-23(10-12-24)31-16-14-21(15-17-31)29(33-2)34-3/h4-13,18,21,29H,14-17H2,1-3H3.
What are the key properties of 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide?
3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide has a molecular weight of 507.63 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene 1-oxide is sourced from PubChem (CID 158953342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).