[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine

C14H14FN3OS — CID 116793611

IUPAC[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine
SMILESCn1cc(OCc2c(CN)sc3cccc(F)c23)cn1
InChIInChI=1S/C14H14FN3OS/c1-18-7-9(6-17-18)19-8-10-13(5-16)20-12-4-2-3-11(15)14(10)12/h2-4,6-7H,5,8,16H2,1H3
InChIKeyOIJNASNRTALFEF-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.81
Rot. Bonds4

About [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine

[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 116793611) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine
PubChem CID116793611
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine
SMILESCn1cc(OCc2c(CN)sc3cccc(F)c23)cn1
InChIInChI=1S/C14H14FN3OS/c1-18-7-9(6-17-18)19-8-10-13(5-16)20-12-4-2-3-11(15)14(10)12/h2-4,6-7H,5,8,16H2,1H3
InChIKeyOIJNASNRTALFEF-UHFFFAOYSA-N
XLogP2.81
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine (CID 116793611) is [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine is Cn1cc(OCc2c(CN)sc3cccc(F)c23)cn1.
What is the InChIKey of [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is OIJNASNRTALFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-18-7-9(6-17-18)19-8-10-13(5-16)20-12-4-2-3-11(15)14(10)12/h2-4,6-7H,5,8,16H2,1H3.
What are the key properties of [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine?
[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 291.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 116793611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).