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

C18H19FN2OS — CID 58591576

IUPAC[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol
SMILESCN(C)CCc1sc2ccccc2c1C(O)c1cccnc1F
InChIInChI=1S/C18H19FN2OS/c1-21(2)11-9-15-16(12-6-3-4-8-14(12)23-15)17(22)13-7-5-10-20-18(13)19/h3-8,10,17,22H,9,11H2,1-2H3
InChIKeyUDZIUPJXXVCHQO-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.62
Rot. Bonds5

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

[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol (PubChem CID 58591576) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol.

Molecular Properties

Compound Name[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol
PubChem CID58591576
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol
SMILESCN(C)CCc1sc2ccccc2c1C(O)c1cccnc1F
InChIInChI=1S/C18H19FN2OS/c1-21(2)11-9-15-16(12-6-3-4-8-14(12)23-15)17(22)13-7-5-10-20-18(13)19/h3-8,10,17,22H,9,11H2,1-2H3
InChIKeyUDZIUPJXXVCHQO-UHFFFAOYSA-N
XLogP3.62
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
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]-(2-fluoro-3-pyridinyl)methanol?
The IUPAC name of [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol (CID 58591576) is [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol.
What is the SMILES notation for [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol?
The canonical SMILES for [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol is CN(C)CCc1sc2ccccc2c1C(O)c1cccnc1F.
What is the InChIKey of [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol?
The InChIKey is UDZIUPJXXVCHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-21(2)11-9-15-16(12-6-3-4-8-14(12)23-15)17(22)13-7-5-10-20-18(13)19/h3-8,10,17,22H,9,11H2,1-2H3.
What are the key properties of [2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol?
[2-[2-(dimethylamino)ethyl]-1-benzothiophen-3-yl]-(2-fluoro-3-pyridinyl)methanol has a molecular weight of 330.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 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]-(2-fluoro-3-pyridinyl)methanol is sourced from PubChem (CID 58591576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).