1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine

C16H15ClN2S — CID 115984876

IUPAC1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
SMILESCNC(Cc1ccncc1Cl)c1csc2ccccc12
InChIInChI=1S/C16H15ClN2S/c1-18-15(8-11-6-7-19-9-14(11)17)13-10-20-16-5-3-2-4-12(13)16/h2-7,9-10,15,18H,8H2,1H3
InChIKeyKCGIGFYMCQKROP-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.45
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine

1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine (PubChem CID 115984876) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
PubChem CID115984876
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
SMILESCNC(Cc1ccncc1Cl)c1csc2ccccc12
InChIInChI=1S/C16H15ClN2S/c1-18-15(8-11-6-7-19-9-14(11)17)13-10-20-16-5-3-2-4-12(13)16/h2-7,9-10,15,18H,8H2,1H3
InChIKeyKCGIGFYMCQKROP-UHFFFAOYSA-N
XLogP4.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830435
2-(3-chloro-4-pyridinyl)-1-(2-ethylphenyl)-N-methylethanamine
CID 112655632
2-(2-chlorophenyl)-1-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 105096581
1-(1-benzothiophen-3-yl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 43492316
2-(3-chloro-4-pyridinyl)-1-(2,6-dichlorophenyl)-N-methylethanamine
CID 112655560
1-(1-benzothiophen-3-yl)-2-(3-chlorophenyl)-N-methylethanamine
CID 63507542
1-(2-bromofuran-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 106854830
2-(3-chloro-4-pyridinyl)-1-(2,3-dimethoxyphenyl)-N-methylethanamine
CID 115984879
1-(1-benzothiophen-3-yl)-N-methyl-2-(3-methyl-2-pyridinyl)ethanamine
CID 66447856
1-(1-benzothiophen-3-yl)-N-methyl-2-(5-methyl-2-pyridinyl)ethanamine
CID 66447520
1-(1-benzothiophen-3-yl)-N-methyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105019355
1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
CID 115800455

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine (CID 115984876) is 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine is CNC(Cc1ccncc1Cl)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine?
The InChIKey is KCGIGFYMCQKROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-18-15(8-11-6-7-19-9-14(11)17)13-10-20-16-5-3-2-4-12(13)16/h2-7,9-10,15,18H,8H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine?
1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine has a molecular weight of 302.83 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine is sourced from PubChem (CID 115984876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).