1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one

C15H13FN2OS — CID 18466980

IUPAC1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one
SMILESCc1c(C(=O)CCn2ccnc2)sc2ccc(F)cc12
InChIInChI=1S/C15H13FN2OS/c1-10-12-8-11(16)2-3-14(12)20-15(10)13(19)4-6-18-7-5-17-9-18/h2-3,5,7-9H,4,6H2,1H3
InChIKeyMXMSASCHOCGQDN-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.82
Rot. Bonds4

About 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one

1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one (PubChem CID 18466980) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one
PubChem CID18466980
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one
SMILESCc1c(C(=O)CCn2ccnc2)sc2ccc(F)cc12
InChIInChI=1S/C15H13FN2OS/c1-10-12-8-11(16)2-3-14(12)20-15(10)13(19)4-6-18-7-5-17-9-18/h2-3,5,7-9H,4,6H2,1H3
InChIKeyMXMSASCHOCGQDN-UHFFFAOYSA-N
XLogP3.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_thiophene(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one?
The IUPAC name of 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one (CID 18466980) is 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one?
The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one is Cc1c(C(=O)CCn2ccnc2)sc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one?
The InChIKey is MXMSASCHOCGQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-10-12-8-11(16)2-3-14(12)20-15(10)13(19)4-6-18-7-5-17-9-18/h2-3,5,7-9H,4,6H2,1H3.
What are the key properties of 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one?
1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one has a molecular weight of 288.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 18466980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).