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

C22H23NO4S — CID 71586185

IUPAC2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESO=C(OCCOc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIInChI=1S/C22H23NO4S/c24-22(26-15-14-25-16-6-2-1-3-7-16)21-20(27-17-10-12-23-13-11-17)18-8-4-5-9-19(18)28-21/h1-9,17,23H,10-15H2
InChIKeyAFYRMHPDNVZAFQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.27
Rot. Bonds7

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

2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (PubChem CID 71586185) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
PubChem CID71586185
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESO=C(OCCOc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIInChI=1S/C22H23NO4S/c24-22(26-15-14-25-16-6-2-1-3-7-16)21-20(27-17-10-12-23-13-11-17)18-8-4-5-9-19(18)28-21/h1-9,17,23H,10-15H2
InChIKeyAFYRMHPDNVZAFQ-UHFFFAOYSA-N
XLogP4.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-4-yloxy-1-benzothiophene-2-carboxylic acid
CID 71545385
3-piperidin-4-yloxy-1-benzothiophene-2-carboxamide
CID 66757441
2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824647
(3-methoxyphenyl)methyl 3-(4-aminocyclohexyl)oxy-1-benzothiophene-2-carboxylate
CID 71586470
3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
CID 69121464
2-(2-phenoxyethoxy)-3-piperidin-4-yloxypyrazine
CID 22036490
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
2-phenoxyethyl 3-bromothiophene-2-carboxylate
CID 78902301
piperidin-4-yl N-(3-phenyl-1-benzothiophen-2-yl)carbamate
CID 130176395
4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 110503290
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
2-phenoxyethyl (2R)-piperidine-2-carboxylate
CID 79034822

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (CID 71586185) is 2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is O=C(OCCOc1ccccc1)c1sc2ccccc2c1OC1CCNCC1.
What is the InChIKey of 2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The InChIKey is AFYRMHPDNVZAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c24-22(26-15-14-25-16-6-2-1-3-7-16)21-20(27-17-10-12-23-13-11-17)18-8-4-5-9-19(18)28-21/h1-9,17,23H,10-15H2.
What are the key properties of 2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71586185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).