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

C19H27NO3S — CID 55307988

IUPAC[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H27NO3S/c1-3-15-9-6-7-11-20(15)18(21)13(2)23-19(22)17-12-14-8-4-5-10-16(14)24-17/h12-13,15H,3-11H2,1-2H3
InChIKeyNGHNQMCGHZFONT-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.96
Rot. Bonds4

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

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 55307988) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID55307988
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H27NO3S/c1-3-15-9-6-7-11-20(15)18(21)13(2)23-19(22)17-12-14-8-4-5-10-16(14)24-17/h12-13,15H,3-11H2,1-2H3
InChIKeyNGHNQMCGHZFONT-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291779
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55316250
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7043385
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291785
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23972121
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734799
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238472
N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
CID 96529077
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385932
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623771
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 75466494

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 55307988) is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC1CCCCN1C(=O)C(C)OC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is NGHNQMCGHZFONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-15-9-6-7-11-20(15)18(21)13(2)23-19(22)17-12-14-8-4-5-10-16(14)24-17/h12-13,15H,3-11H2,1-2H3.
What are the key properties of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55307988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).