2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid

C16H19NO2S — CID 63738099

IUPAC2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2csc3ccccc23)C1
InChIInChI=1S/C16H19NO2S/c18-16(19)8-12-4-3-7-17(9-12)10-13-11-20-15-6-2-1-5-14(13)15/h1-2,5-6,11-12H,3-4,7-10H2,(H,18,19)
InChIKeyBSSSRPWWIYWNDP-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.59
Rot. Bonds4

About 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid

2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid (PubChem CID 63738099) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
PubChem CID63738099
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2csc3ccccc23)C1
InChIInChI=1S/C16H19NO2S/c18-16(19)8-12-4-3-7-17(9-12)10-13-11-20-15-6-2-1-5-14(13)15/h1-2,5-6,11-12H,3-4,7-10H2,(H,18,19)
InChIKeyBSSSRPWWIYWNDP-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 122032951
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
CID 66807220
(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 119905365
1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine
CID 114800517
(1S)-1-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine
CID 129369862
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925714
2-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]acetic acid
CID 62688742
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111
5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 128968595

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid (CID 63738099) is 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(Cc2csc3ccccc23)C1.
What is the InChIKey of 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid?
The InChIKey is BSSSRPWWIYWNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-16(19)8-12-4-3-7-17(9-12)10-13-11-20-15-6-2-1-5-14(13)15/h1-2,5-6,11-12H,3-4,7-10H2,(H,18,19).
What are the key properties of 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid?
2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 63738099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).