[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C23H27NO3S — CID 7238600

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C23H27NO3S/c25-22(16-27-23(26)21-15-19-8-4-5-9-20(19)28-21)24-12-10-18(11-13-24)14-17-6-2-1-3-7-17/h1-3,6-7,15,18H,4-5,8-14,16H2
InChIKeyHOYAIVMFFMCOMY-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.26
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7238600) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7238600
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C23H27NO3S/c25-22(16-27-23(26)21-15-19-8-4-5-9-20(19)28-21)24-12-10-18(11-13-24)14-17-6-2-1-3-7-17/h1-3,6-7,15,18H,4-5,8-14,16H2
InChIKeyHOYAIVMFFMCOMY-UHFFFAOYSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55399485
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3292560
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352109
ethyl 4-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]piperazine-1-carboxylate
CID 23860013
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 23909728
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
CID 2626235
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589438
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2340416
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2338941

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7238600) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc2c(s1)CCCC2.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is HOYAIVMFFMCOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c25-22(16-27-23(26)21-15-19-8-4-5-9-20(19)28-21)24-12-10-18(11-13-24)14-17-6-2-1-3-7-17/h1-3,6-7,15,18H,4-5,8-14,16H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7238600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).