2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid

C16H18N2O3S — CID 86286383

IUPAC2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid
SMILESNC(=O)C1CCN(C(C(=O)O)c2csc3ccccc23)CC1
InChIInChI=1S/C16H18N2O3S/c17-15(19)10-5-7-18(8-6-10)14(16(20)21)12-9-22-13-4-2-1-3-11(12)13/h1-4,9-10,14H,5-8H2,(H2,17,19)(H,20,21)
InChIKeyIBIJKFGIXXWMDG-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.22
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid

2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid (PubChem CID 86286383) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid
PubChem CID86286383
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid
SMILESNC(=O)C1CCN(C(C(=O)O)c2csc3ccccc23)CC1
InChIInChI=1S/C16H18N2O3S/c17-15(19)10-5-7-18(8-6-10)14(16(20)21)12-9-22-13-4-2-1-3-11(12)13/h1-4,9-10,14H,5-8H2,(H2,17,19)(H,20,21)
InChIKeyIBIJKFGIXXWMDG-UHFFFAOYSA-N
XLogP2.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid (CID 86286383) is 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid is NC(=O)C1CCN(C(C(=O)O)c2csc3ccccc23)CC1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid?
The InChIKey is IBIJKFGIXXWMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c17-15(19)10-5-7-18(8-6-10)14(16(20)21)12-9-22-13-4-2-1-3-11(12)13/h1-4,9-10,14H,5-8H2,(H2,17,19)(H,20,21).
What are the key properties of 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid?
2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid has a molecular weight of 318.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-(4-carbamoylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 86286383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).