2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate

C22H23NO3S — CID 71586089

IUPAC2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESO=C(OCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIInChI=1S/C22H23NO3S/c24-22(25-15-12-16-6-2-1-3-7-16)21-20(26-17-10-13-23-14-11-17)18-8-4-5-9-19(18)27-21/h1-9,17,23H,10-15H2
InChIKeyZCLNZFHPKFCPES-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.43
Rot. Bonds6

About 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate

2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (PubChem CID 71586089) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
PubChem CID71586089
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESO=C(OCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIInChI=1S/C22H23NO3S/c24-22(25-15-12-16-6-2-1-3-7-16)21-20(26-17-10-13-23-14-11-17)18-8-4-5-9-19(18)27-21/h1-9,17,23H,10-15H2
InChIKeyZCLNZFHPKFCPES-UHFFFAOYSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (CID 71586089) is 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is O=C(OCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1.
What is the InChIKey of 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The InChIKey is ZCLNZFHPKFCPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c24-22(25-15-12-16-6-2-1-3-7-16)21-20(26-17-10-13-23-14-11-17)18-8-4-5-9-19(18)27-21/h1-9,17,23H,10-15H2.
What are the key properties of 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71586089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).