methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate

C30H31NO4S — CID 19362862

IUPACmethyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIInChI=1S/C30H31NO4S/c1-34-30(33)23-9-14-26-27(29(36-28(26)20-23)22-7-10-24(32)11-8-22)19-21-5-12-25(13-6-21)35-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19H2,1H3
InChIKeyJYECKKGFWFHLBI-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.52
Rot. Bonds8

About methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate

methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate (PubChem CID 19362862) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate
PubChem CID19362862
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Namemethyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIInChI=1S/C30H31NO4S/c1-34-30(33)23-9-14-26-27(29(36-28(26)20-23)22-7-10-24(32)11-8-22)19-21-5-12-25(13-6-21)35-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19H2,1H3
InChIKeyJYECKKGFWFHLBI-UHFFFAOYSA-N
XLogP6.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate (CID 19362862) is methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.
What is the InChIKey of methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate?
The InChIKey is JYECKKGFWFHLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-34-30(33)23-9-14-26-27(29(36-28(26)20-23)22-7-10-24(32)11-8-22)19-21-5-12-25(13-6-21)35-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19H2,1H3.
What are the key properties of methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate?
methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 19362862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).