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

C18H20ClNO3S — CID 7395258

IUPAC[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1CCN(C(=O)[C@@H](C)OC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H20ClNO3S/c1-11-7-9-20(10-8-11)17(21)12(2)23-18(22)16-15(19)13-5-3-4-6-14(13)24-16/h3-6,11-12H,7-10H2,1-2H3/t12-/m1/s1
InChIKeyAYZZEMPIRKHPRY-GFCCVEGCSA-N
MW365.88 g/mol
LogP4.36
Rot. Bonds3

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

[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 7395258) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID7395258
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1CCN(C(=O)[C@@H](C)OC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H20ClNO3S/c1-11-7-9-20(10-8-11)17(21)12(2)23-18(22)16-15(19)13-5-3-4-6-14(13)24-16/h3-6,11-12H,7-10H2,1-2H3/t12-/m1/s1
InChIKeyAYZZEMPIRKHPRY-GFCCVEGCSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824720
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 17396566
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 41078521
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761706
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372633
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18079053
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528492
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[(2S)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761180
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 7395258) is [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is CC1CCN(C(=O)[C@@H](C)OC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is AYZZEMPIRKHPRY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-11-7-9-20(10-8-11)17(21)12(2)23-18(22)16-15(19)13-5-3-4-6-14(13)24-16/h3-6,11-12H,7-10H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 365.88 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7395258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).