methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate

C32H35NO4S — CID 19362907

IUPACmethyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cc3ccc(OCCCN4CCCCC4)cc3)c(-c3ccc(O)cc3C)sc2c1
InChIInChI=1S/C32H35NO4S/c1-22-19-25(34)10-14-27(22)31-29(28-13-9-24(32(35)36-2)21-30(28)38-31)20-23-7-11-26(12-8-23)37-18-6-17-33-15-4-3-5-16-33/h7-14,19,21,34H,3-6,15-18,20H2,1-2H3
InChIKeyUIUMUJVKMWBRKT-UHFFFAOYSA-N
MW529.70 g/mol
LogP7.21
Rot. Bonds9

About methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate

methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate (PubChem CID 19362907) has the molecular formula C32H35NO4S and a molecular weight of 529.70 g/mol. Its IUPAC name is methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate
PubChem CID19362907
Molecular FormulaC32H35NO4S
Molecular Weight529.70 g/mol
Exact Mass529.23
IUPAC Namemethyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cc3ccc(OCCCN4CCCCC4)cc3)c(-c3ccc(O)cc3C)sc2c1
InChIInChI=1S/C32H35NO4S/c1-22-19-25(34)10-14-27(22)31-29(28-13-9-24(32(35)36-2)21-30(28)38-31)20-23-7-11-26(12-8-23)37-18-6-17-33-15-4-3-5-16-33/h7-14,19,21,34H,3-6,15-18,20H2,1-2H3
InChIKeyUIUMUJVKMWBRKT-UHFFFAOYSA-N
XLogP7.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate (CID 19362907) is methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(Cc3ccc(OCCCN4CCCCC4)cc3)c(-c3ccc(O)cc3C)sc2c1.
What is the InChIKey of methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate?
The InChIKey is UIUMUJVKMWBRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4S/c1-22-19-25(34)10-14-27(22)31-29(28-13-9-24(32(35)36-2)21-30(28)38-31)20-23-7-11-26(12-8-23)37-18-6-17-33-15-4-3-5-16-33/h7-14,19,21,34H,3-6,15-18,20H2,1-2H3.
What are the key properties of methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate?
methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate has a molecular weight of 529.70 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxy-2-methylphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 19362907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).