[3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine

C15H16FN3S — CID 62440434

IUPAC[3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCCc1nccn1Cc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C15H16FN3S/c1-2-14-18-6-7-19(14)9-10-13(8-17)20-12-5-3-4-11(16)15(10)12/h3-7H,2,8-9,17H2,1H3
InChIKeyVKTQLIZIPBOBEF-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.31
Rot. Bonds4

About [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine

[3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (PubChem CID 62440434) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
PubChem CID62440434
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name[3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCCc1nccn1Cc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C15H16FN3S/c1-2-14-18-6-7-19(14)9-10-13(8-17)20-12-5-3-4-11(16)15(10)12/h3-7H,2,8-9,17H2,1H3
InChIKeyVKTQLIZIPBOBEF-UHFFFAOYSA-N
XLogP3.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (CID 62440434) is [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is CCc1nccn1Cc1c(CN)sc2cccc(F)c12.
What is the InChIKey of [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The InChIKey is VKTQLIZIPBOBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-2-14-18-6-7-19(14)9-10-13(8-17)20-12-5-3-4-11(16)15(10)12/h3-7H,2,8-9,17H2,1H3.
What are the key properties of [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
[3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine has a molecular weight of 289.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethylimidazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62440434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).