[5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate

C19H22FNO2S — CID 56949387

IUPAC[5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
SMILESCCCC(=O)Oc1cc2c(s1)CCN(Cc1ccc(C)cc1F)C2
InChIInChI=1S/C19H22FNO2S/c1-3-4-18(22)23-19-10-15-12-21(8-7-17(15)24-19)11-14-6-5-13(2)9-16(14)20/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyRLHCIQQLPSDVJE-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.46
Rot. Bonds5

About [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate

[5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate (PubChem CID 56949387) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate.

Molecular Properties

Compound Name[5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
PubChem CID56949387
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name[5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
SMILESCCCC(=O)Oc1cc2c(s1)CCN(Cc1ccc(C)cc1F)C2
InChIInChI=1S/C19H22FNO2S/c1-3-4-18(22)23-19-10-15-12-21(8-7-17(15)24-19)11-14-6-5-13(2)9-16(14)20/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyRLHCIQQLPSDVJE-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate?
The IUPAC name of [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate (CID 56949387) is [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate.
What is the SMILES notation for [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate?
The canonical SMILES for [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate is CCCC(=O)Oc1cc2c(s1)CCN(Cc1ccc(C)cc1F)C2.
What is the InChIKey of [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate?
The InChIKey is RLHCIQQLPSDVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-3-4-18(22)23-19-10-15-12-21(8-7-17(15)24-19)11-14-6-5-13(2)9-16(14)20/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate?
[5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate has a molecular weight of 347.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate is sourced from PubChem (CID 56949387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).