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

C19H21ClN2S — CID 46884153

IUPAC2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine
SMILESC[C@@H](c1ncccc1Cl)c1c(CCN(C)C)sc2ccccc12
InChIInChI=1S/C19H21ClN2S/c1-13(19-15(20)8-6-11-21-19)18-14-7-4-5-9-16(14)23-17(18)10-12-22(2)3/h4-9,11,13H,10,12H2,1-3H3/t13-/m1/s1
InChIKeyKCSVGYHUQTUHTM-CYBMUJFWSA-N
MW344.91 g/mol
LogP5.21
Rot. Bonds5

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

2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine (PubChem CID 46884153) has the molecular formula C19H21ClN2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine
PubChem CID46884153
Molecular FormulaC19H21ClN2S
Molecular Weight344.91 g/mol
Exact Mass344.11
IUPAC Name2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine
SMILESC[C@@H](c1ncccc1Cl)c1c(CCN(C)C)sc2ccccc12
InChIInChI=1S/C19H21ClN2S/c1-13(19-15(20)8-6-11-21-19)18-14-7-4-5-9-16(14)23-17(18)10-12-22(2)3/h4-9,11,13H,10,12H2,1-3H3/t13-/m1/s1
InChIKeyKCSVGYHUQTUHTM-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine (CID 46884153) is 2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine is C[C@@H](c1ncccc1Cl)c1c(CCN(C)C)sc2ccccc12.
What is the InChIKey of 2-[3-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The InChIKey is KCSVGYHUQTUHTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN2S/c1-13(19-15(20)8-6-11-21-19)18-14-7-4-5-9-16(14)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-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
2-[3-[(1R)-1-(3-chloro-2-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-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-1-benzothiophen-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 46884153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).