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

C21H21NO3S — CID 71545388

IUPACbenzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIInChI=1S/C21H21NO3S/c23-21(24-14-15-6-2-1-3-7-15)20-19(25-16-10-12-22-13-11-16)17-8-4-5-9-18(17)26-20/h1-9,16,22H,10-14H2
InChIKeyKYSZDGRYJADZAK-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.39
Rot. Bonds5

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

benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (PubChem CID 71545388) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
PubChem CID71545388
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Namebenzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIInChI=1S/C21H21NO3S/c23-21(24-14-15-6-2-1-3-7-15)20-19(25-16-10-12-22-13-11-16)17-8-4-5-9-18(17)26-20/h1-9,16,22H,10-14H2
InChIKeyKYSZDGRYJADZAK-UHFFFAOYSA-N
XLogP4.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The IUPAC name of benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (CID 71545388) is benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is O=C(OCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1.
What is the InChIKey of benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The InChIKey is KYSZDGRYJADZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-21(24-14-15-6-2-1-3-7-15)20-19(25-16-10-12-22-13-11-16)17-8-4-5-9-18(17)26-20/h1-9,16,22H,10-14H2.
What are the key properties of benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71545388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).