[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone

C18H17FN2OS — CID 11551622

IUPAC[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone
SMILESCN(C)CCc1sc2ccccc2c1C(=O)c1cccc(F)n1
InChIInChI=1S/C18H17FN2OS/c1-21(2)11-10-15-17(12-6-3-4-8-14(12)23-15)18(22)13-7-5-9-16(19)20-13/h3-9H,10-11H2,1-2H3
InChIKeyLHEZXUREGQRLLH-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.77
Rot. Bonds5

About [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone

[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone (PubChem CID 11551622) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone
PubChem CID11551622
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone
SMILESCN(C)CCc1sc2ccccc2c1C(=O)c1cccc(F)n1
InChIInChI=1S/C18H17FN2OS/c1-21(2)11-10-15-17(12-6-3-4-8-14(12)23-15)18(22)13-7-5-9-16(19)20-13/h3-9H,10-11H2,1-2H3
InChIKeyLHEZXUREGQRLLH-UHFFFAOYSA-N
XLogP3.77
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone?
The IUPAC name of [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone (CID 11551622) is [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone is CN(C)CCc1sc2ccccc2c1C(=O)c1cccc(F)n1.
What is the InChIKey of [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone?
The InChIKey is LHEZXUREGQRLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-21(2)11-10-15-17(12-6-3-4-8-14(12)23-15)18(22)13-7-5-9-16(19)20-13/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone?
[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone has a molecular weight of 328.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(6-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 11551622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).