[3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine

C15H12ClFN2OS — CID 64600271

IUPAC[3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2cccc(F)c2c1COc1cncc(Cl)c1
InChIInChI=1S/C15H12ClFN2OS/c16-9-4-10(7-19-6-9)20-8-11-14(5-18)21-13-3-1-2-12(17)15(11)13/h1-4,6-7H,5,8,18H2
InChIKeyBDFQPBOEKNLOHB-UHFFFAOYSA-N
MW322.79 g/mol
LogP4.13
Rot. Bonds4

About [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine

[3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (PubChem CID 64600271) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
PubChem CID64600271
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC Name[3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2cccc(F)c2c1COc1cncc(Cl)c1
InChIInChI=1S/C15H12ClFN2OS/c16-9-4-10(7-19-6-9)20-8-11-14(5-18)21-13-3-1-2-12(17)15(11)13/h1-4,6-7H,5,8,18H2
InChIKeyBDFQPBOEKNLOHB-UHFFFAOYSA-N
XLogP4.13
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (CID 64600271) is [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is NCc1sc2cccc(F)c2c1COc1cncc(Cl)c1.
What is the InChIKey of [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The InChIKey is BDFQPBOEKNLOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c16-9-4-10(7-19-6-9)20-8-11-14(5-18)21-13-3-1-2-12(17)15(11)13/h1-4,6-7H,5,8,18H2.
What are the key properties of [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
[3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine has a molecular weight of 322.79 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 64600271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).