N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine

C16H20N2S — CID 105098691

IUPACN-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(c1cccnc1)C1CCCc2sccc21
InChIInChI=1S/C16H20N2S/c1-2-18-16(12-5-4-9-17-11-12)14-6-3-7-15-13(14)8-10-19-15/h4-5,8-11,14,16,18H,2-3,6-7H2,1H3
InChIKeyMASFTSHQLHPGSC-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.91
Rot. Bonds4

About N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine

N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (PubChem CID 105098691) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
PubChem CID105098691
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC NameN-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(c1cccnc1)C1CCCc2sccc21
InChIInChI=1S/C16H20N2S/c1-2-18-16(12-5-4-9-17-11-12)14-6-3-7-15-13(14)8-10-19-15/h4-5,8-11,14,16,18H,2-3,6-7H2,1H3
InChIKeyMASFTSHQLHPGSC-UHFFFAOYSA-N
XLogP3.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105090908
pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105079451
N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105077126
N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105095566
N-[cyclopropyl(pyridin-3-yl)methyl]ethanamine
CID 60923514
N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81405087
N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 106657058
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
CID 105158475
N-[6-bicyclo[3.1.0]hexanyl(pyridin-3-yl)methyl]ethanamine
CID 115799612
N-[7-bicyclo[4.1.0]heptanyl(pyridin-3-yl)methyl]ethanamine
CID 115798984
N-[(4,4-dimethylcyclohexyl)-pyridin-3-ylmethyl]ethanamine
CID 65392039
N-[3-bicyclo[3.1.0]hexanyl(pyridin-3-yl)methyl]ethanamine
CID 115799190

Frequently Asked Questions

What is the IUPAC name of N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The IUPAC name of N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (CID 105098691) is N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The canonical SMILES for N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is CCNC(c1cccnc1)C1CCCc2sccc21.
What is the InChIKey of N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The InChIKey is MASFTSHQLHPGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-2-18-16(12-5-4-9-17-11-12)14-6-3-7-15-13(14)8-10-19-15/h4-5,8-11,14,16,18H,2-3,6-7H2,1H3.
What are the key properties of N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine has a molecular weight of 272.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is sourced from PubChem (CID 105098691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).