2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate

C24H27NO5S — CID 71586380

IUPAC2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESCOc1cc(CCOC(=O)c2sc3ccccc3c2OC2CCNCC2)cc(OC)c1
InChIInChI=1S/C24H27NO5S/c1-27-18-13-16(14-19(15-18)28-2)9-12-29-24(26)23-22(30-17-7-10-25-11-8-17)20-5-3-4-6-21(20)31-23/h3-6,13-15,17,25H,7-12H2,1-2H3
InChIKeyQQHYQLNXKKHLDE-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.45
Rot. Bonds8

About 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate

2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (PubChem CID 71586380) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
PubChem CID71586380
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESCOc1cc(CCOC(=O)c2sc3ccccc3c2OC2CCNCC2)cc(OC)c1
InChIInChI=1S/C24H27NO5S/c1-27-18-13-16(14-19(15-18)28-2)9-12-29-24(26)23-22(30-17-7-10-25-11-8-17)20-5-3-4-6-21(20)31-23/h3-6,13-15,17,25H,7-12H2,1-2H3
InChIKeyQQHYQLNXKKHLDE-UHFFFAOYSA-N
XLogP4.45
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-Methoxybenzyl 3-(Piperidin-4-Yloxy)-1-Benzothiophene-2-Carboxylate
CID 70678410
3-Phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
CID 71586086
2-(3-Methoxyphenyl)ethyl 3-(4-piperidyloxy)benzothiophene-2-carboxylate
CID 71586087
Phenethyl 3-(4-piperidyloxy)benzothiophene-2-carboxylate
CID 71586089
2-Phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
CID 71586185
(3-Methoxyphenyl)methyl 3-piperidin-4-yloxythiophene-2-carboxylate
CID 89614977
3-(1-Benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 57384055
Ethyl 3-(piperidin-4-yloxy)benzo[b]thiophene-2-carboxylate
CID 71545383
Benzyl 3-(4-piperidyloxy)benzothiophene-2-carboxylate
CID 71545388
N-benzyl-3-(4-piperidyloxy)benzothiophene-2-carboxamide
CID 71545543
N-[(3-methoxyphenyl)methyl]-3-(4-piperidyloxy)benzothiophene-2-carboxamide
CID 71545544
N-(3-phenylpropyl)-3-piperidin-4-yloxy-1-benzothiophene-2-carboxamide
CID 71586090

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (CID 71586380) is 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is COc1cc(CCOC(=O)c2sc3ccccc3c2OC2CCNCC2)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The InChIKey is QQHYQLNXKKHLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-27-18-13-16(14-19(15-18)28-2)9-12-29-24(26)23-22(30-17-7-10-25-11-8-17)20-5-3-4-6-21(20)31-23/h3-6,13-15,17,25H,7-12H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)ethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71586380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).