N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine

C16H15ClN2OS — CID 63437503

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine
SMILESCCOc1ncccc1NCc1sc2ccccc2c1Cl
InChIInChI=1S/C16H15ClN2OS/c1-2-20-16-12(7-5-9-18-16)19-10-14-15(17)11-6-3-4-8-13(11)21-14/h3-9,19H,2,10H2,1H3
InChIKeyGQPZUBCTYQJBHJ-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.96
Rot. Bonds5

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine (PubChem CID 63437503) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine
PubChem CID63437503
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine
SMILESCCOc1ncccc1NCc1sc2ccccc2c1Cl
InChIInChI=1S/C16H15ClN2OS/c1-2-20-16-12(7-5-9-18-16)19-10-14-15(17)11-6-3-4-8-13(11)21-14/h3-9,19H,2,10H2,1H3
InChIKeyGQPZUBCTYQJBHJ-UHFFFAOYSA-N
XLogP4.96
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine (CID 63437503) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine is CCOc1ncccc1NCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine?
The InChIKey is GQPZUBCTYQJBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-2-20-16-12(7-5-9-18-16)19-10-14-15(17)11-6-3-4-8-13(11)21-14/h3-9,19H,2,10H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine has a molecular weight of 318.83 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxypyridin-3-amine is sourced from PubChem (CID 63437503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).