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

C15H16FN3OS — CID 116803303

IUPAC[3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCCn1cc(OCc2c(CN)sc3cccc(F)c23)cn1
InChIInChI=1S/C15H16FN3OS/c1-2-19-8-10(7-18-19)20-9-11-14(6-17)21-13-5-3-4-12(16)15(11)13/h3-5,7-8H,2,6,9,17H2,1H3
InChIKeyLHHZSSIQLVZHOJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.29
Rot. Bonds5

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

[3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (PubChem CID 116803303) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is [3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
PubChem CID116803303
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name[3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCCn1cc(OCc2c(CN)sc3cccc(F)c23)cn1
InChIInChI=1S/C15H16FN3OS/c1-2-19-8-10(7-18-19)20-9-11-14(6-17)21-13-5-3-4-12(16)15(11)13/h3-5,7-8H,2,6,9,17H2,1H3
InChIKeyLHHZSSIQLVZHOJ-UHFFFAOYSA-N
XLogP3.29
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (CID 116803303) is [3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is CCn1cc(OCc2c(CN)sc3cccc(F)c23)cn1.
What is the InChIKey of [3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The InChIKey is LHHZSSIQLVZHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-2-19-8-10(7-18-19)20-9-11-14(6-17)21-13-5-3-4-12(16)15(11)13/h3-5,7-8H,2,6,9,17H2,1H3.
What are the key properties of [3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
[3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine has a molecular weight of 305.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-ethylpyrazol-4-yl)oxymethyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 116803303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).