1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid

C19H19NO2S2 — CID 3582115

IUPAC1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccsc2)c2csc3ccccc23)CC1
InChIInChI=1S/C19H19NO2S2/c21-19(22)13-5-8-20(9-6-13)18(14-7-10-23-11-14)16-12-24-17-4-2-1-3-15(16)17/h1-4,7,10-13,18H,5-6,8-9H2,(H,21,22)
InChIKeySWILLLJMQFUULE-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.85
Rot. Bonds4

About 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid

1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3582115) has the molecular formula C19H19NO2S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3582115
Molecular FormulaC19H19NO2S2
Molecular Weight357.50 g/mol
Exact Mass357.09
IUPAC Name1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccsc2)c2csc3ccccc23)CC1
InChIInChI=1S/C19H19NO2S2/c21-19(22)13-5-8-20(9-6-13)18(14-7-10-23-11-14)16-12-24-17-4-2-1-3-15(16)17/h1-4,7,10-13,18H,5-6,8-9H2,(H,21,22)
InChIKeySWILLLJMQFUULE-UHFFFAOYSA-N
XLogP4.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-benzothiophen-3-yl(thiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3514856
1-[1-benzothiophen-3-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3303222
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3634513
1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3914852
2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid
CID 86286383
1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3951188
1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3952628
1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 5244582
1-(1-benzothiophen-3-ylcarbamoyl)piperidine-4-carboxylic acid
CID 122089108
3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528537
1-[bis(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4285852
1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 5217121

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid (CID 3582115) is 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccsc2)c2csc3ccccc23)CC1.
What is the InChIKey of 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is SWILLLJMQFUULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S2/c21-19(22)13-5-8-20(9-6-13)18(14-7-10-23-11-14)16-12-24-17-4-2-1-3-15(16)17/h1-4,7,10-13,18H,5-6,8-9H2,(H,21,22).
What are the key properties of 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid?
1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 357.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl(thiophen-3-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3582115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).