2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine

C19H21ClN2S — CID 46884200

IUPAC2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine
SMILESC[C@H](c1cccnc1Cl)c1c(CCN(C)C)sc2ccccc12
InChIInChI=1S/C19H21ClN2S/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
InChIKeyFHUODQKGUFFZJE-CYBMUJFWSA-N
MW344.91 g/mol
LogP5.21
Rot. Bonds5

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

2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine (PubChem CID 46884200) has the molecular formula C19H21ClN2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine
PubChem CID46884200
Molecular FormulaC19H21ClN2S
Molecular Weight344.91 g/mol
Exact Mass344.11
IUPAC Name2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine
SMILESC[C@H](c1cccnc1Cl)c1c(CCN(C)C)sc2ccccc12
InChIInChI=1S/C19H21ClN2S/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
InChIKeyFHUODQKGUFFZJE-CYBMUJFWSA-N
XLogP5.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.91
LogP ≤ 55.21
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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Related Compounds

(-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 46884063
Dimethyl({[5-(pyridin-3-yl)thiophen-2-yl]methyl})amine
CID 11310529
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11515125
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351
Benzo[B]thiophene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-
CID 11580426
Benzo(b)thiophene-2-ethanamine, N,N-dimethyl-3-((1R)-1-(2-pyridinyl)ethyl)-
CID 11580427
N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11623756
rac-N,N-dimethyl-2-(3-(1-(pyridin-4-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11638166
(-)-(R)-N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11659592

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine (CID 46884200) is 2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine is C[C@H](c1cccnc1Cl)c1c(CCN(C)C)sc2ccccc12.
What is the InChIKey of 2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The InChIKey is FHUODQKGUFFZJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN2S/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-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine has a molecular weight of 344.91 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-(2-chloro-3-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 46884200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).