4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid

C24H31NO5S — CID 68912988

IUPAC4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
SMILESCOc1ccccc1C1CCN(CCC2CCCc3sccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H29NOS.C2H2O4/c1-24-21-7-3-2-6-19(21)18-10-14-23(15-11-18)13-9-17-5-4-8-22-20(17)12-16-25-22;3-1(4)2(5)6/h2-3,6-7,12,16-18H,4-5,8-11,13-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyAWBNJOPWQPPAHF-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.60
Rot. Bonds5

About 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid

4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid (PubChem CID 68912988) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
PubChem CID68912988
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
SMILESCOc1ccccc1C1CCN(CCC2CCCc3sccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H29NOS.C2H2O4/c1-24-21-7-3-2-6-19(21)18-10-14-23(15-11-18)13-9-17-5-4-8-22-20(17)12-16-25-22;3-1(4)2(5)6/h2-3,6-7,12,16-18H,4-5,8-11,13-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyAWBNJOPWQPPAHF-UHFFFAOYSA-N
XLogP4.60
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid 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 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid?
The IUPAC name of 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid (CID 68912988) is 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid.
What is the SMILES notation for 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid?
The canonical SMILES for 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid is COc1ccccc1C1CCN(CCC2CCCc3sccc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid?
The InChIKey is AWBNJOPWQPPAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS.C2H2O4/c1-24-21-7-3-2-6-19(21)18-10-14-23(15-11-18)13-9-17-5-4-8-22-20(17)12-16-25-22;3-1(4)2(5)6/h2-3,6-7,12,16-18H,4-5,8-11,13-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid?
4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid has a molecular weight of 445.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid is sourced from PubChem (CID 68912988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).