[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H26N2O4S — CID 7940267

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1CCC[C@@H](C)C1)CCCC2
InChIInChI=1S/C19H26N2O4S/c1-12-6-5-9-21(10-12)16(23)11-25-19(24)17-14-7-3-4-8-15(14)26-18(17)20-13(2)22/h12H,3-11H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyHHSKSHUEQBVKDC-GFCCVEGCSA-N
MW378.49 g/mol
LogP3.00
Rot. Bonds4

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7940267) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7940267
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1CCC[C@@H](C)C1)CCCC2
InChIInChI=1S/C19H26N2O4S/c1-12-6-5-9-21(10-12)16(23)11-25-19(24)17-14-7-3-4-8-15(14)26-18(17)20-13(2)22/h12H,3-11H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyHHSKSHUEQBVKDC-GFCCVEGCSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074111
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074113
methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8747777
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 31131299
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
[2-(3-methylbutylamino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514177
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791884
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2464504
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2700889
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46668822

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7940267) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1CCC[C@@H](C)C1)CCCC2.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HHSKSHUEQBVKDC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-12-6-5-9-21(10-12)16(23)11-25-19(24)17-14-7-3-4-8-15(14)26-18(17)20-13(2)22/h12H,3-11H2,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7940267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).