methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate

C16H17NO3S — CID 78919503

IUPACmethyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)12-6-4-8-17(10-12)15(18)14-9-11-5-2-3-7-13(11)21-14/h2-3,5,7,9,12H,4,6,8,10H2,1H3/t12-/m0/s1
InChIKeyINCYVOLLXJPCAH-LBPRGKRZSA-N
MW303.38 g/mol
LogP2.93
Rot. Bonds2

About methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate

methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 78919503) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID78919503
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)12-6-4-8-17(10-12)15(18)14-9-11-5-2-3-7-13(11)21-14/h2-3,5,7,9,12H,4,6,8,10H2,1H3/t12-/m0/s1
InChIKeyINCYVOLLXJPCAH-LBPRGKRZSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 69453906
methyl (3S)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919441
methyl 1-(4-ethyl-5-methylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919176
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919420
1-benzothiophen-2-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122160949
[3-(2-aminoethyl)piperidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727554
1-benzothiophen-2-yl-[3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]methanone
CID 110104156
1-benzothiophen-2-yl-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119103885
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
1-(5-amino-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
CID 61091669
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate (CID 78919503) is methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2cc3ccccc3s2)C1.
What is the InChIKey of methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is INCYVOLLXJPCAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-16(19)12-6-4-8-17(10-12)15(18)14-9-11-5-2-3-7-13(11)21-14/h2-3,5,7,9,12H,4,6,8,10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate?
methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).