2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine

C19H21FN2S — CID 11695591

IUPAC2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine
SMILESC[C@H](c1cccnc1F)c1c(CCN(C)C)sc2ccccc12
InChIInChI=1S/C19H21FN2S/c1-13(14-8-6-11-21-19(14)20)18-15-7-4-5-9-16(15)23-17(18)10-12-22(2)3/h4-9,11,13H,10,12H2,1-3H3/t13-/m1/s1
InChIKeyKLFVGKSTNOVPOR-CYBMUJFWSA-N
MW328.46 g/mol
LogP4.69
Rot. Bonds5

About 2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine

2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine (PubChem CID 11695591) has the molecular formula C19H21FN2S and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine
PubChem CID11695591
Molecular FormulaC19H21FN2S
Molecular Weight328.46 g/mol
Exact Mass328.14
IUPAC Name2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine
SMILESC[C@H](c1cccnc1F)c1c(CCN(C)C)sc2ccccc12
InChIInChI=1S/C19H21FN2S/c1-13(14-8-6-11-21-19(14)20)18-15-7-4-5-9-16(15)23-17(18)10-12-22(2)3/h4-9,11,13H,10,12H2,1-3H3/t13-/m1/s1
InChIKeyKLFVGKSTNOVPOR-CYBMUJFWSA-N
XLogP4.69
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine (CID 11695591) is 2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine is C[C@H](c1cccnc1F)c1c(CCN(C)C)sc2ccccc12.
What is the InChIKey of 2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The InChIKey is KLFVGKSTNOVPOR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21FN2S/c1-13(14-8-6-11-21-19(14)20)18-15-7-4-5-9-16(15)23-17(18)10-12-22(2)3/h4-9,11,13H,10,12H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine has a molecular weight of 328.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-(2-fluoro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 11695591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).