[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C17H18ClNO3S — CID 2352374

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C17H18ClNO3S/c1-11-6-8-19(9-7-11)14(20)10-22-17(21)16-15(18)12-4-2-3-5-13(12)23-16/h2-5,11H,6-10H2,1H3
InChIKeyGJCCBDOJZIJBIU-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.97
Rot. Bonds3

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2352374) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2352374
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C17H18ClNO3S/c1-11-6-8-19(9-7-11)14(20)10-22-17(21)16-15(18)12-4-2-3-5-13(12)23-16/h2-5,11H,6-10H2,1H3
InChIKeyGJCCBDOJZIJBIU-UHFFFAOYSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2352374) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is CC1CCN(C(=O)COC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is GJCCBDOJZIJBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-11-6-8-19(9-7-11)14(20)10-22-17(21)16-15(18)12-4-2-3-5-13(12)23-16/h2-5,11H,6-10H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 351.86 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2352374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).