2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate

C23H25NO4S — CID 71586087

IUPAC2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(CCOC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
InChIInChI=1S/C23H25NO4S/c1-26-18-6-4-5-16(15-18)11-14-27-23(25)22-21(28-17-9-12-24-13-10-17)19-7-2-3-8-20(19)29-22/h2-8,15,17,24H,9-14H2,1H3
InChIKeyQNULUVWJVPDIHA-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.44
Rot. Bonds7

About 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate

2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (PubChem CID 71586087) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
PubChem CID71586087
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(CCOC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
InChIInChI=1S/C23H25NO4S/c1-26-18-6-4-5-16(15-18)11-14-27-23(25)22-21(28-17-9-12-24-13-10-17)19-7-2-3-8-20(19)29-22/h2-8,15,17,24H,9-14H2,1H3
InChIKeyQNULUVWJVPDIHA-UHFFFAOYSA-N
XLogP4.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (CID 71586087) is 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is COc1cccc(CCOC(=O)c2sc3ccccc3c2OC2CCNCC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The InChIKey is QNULUVWJVPDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-26-18-6-4-5-16(15-18)11-14-27-23(25)22-21(28-17-9-12-24-13-10-17)19-7-2-3-8-20(19)29-22/h2-8,15,17,24H,9-14H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71586087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).