methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate

C17H12FNO2S — CID 59983765

IUPACmethyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)c(F)s1
InChIInChI=1S/C17H12FNO2S/c1-21-17(20)15-10-14(16(18)22-15)13-4-2-11(3-5-13)12-6-8-19-9-7-12/h2-10H,1H3
InChIKeyYLUAIJWDKNTZCE-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.40
Rot. Bonds3

About methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate

methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate (PubChem CID 59983765) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate
PubChem CID59983765
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Namemethyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)c(F)s1
InChIInChI=1S/C17H12FNO2S/c1-21-17(20)15-10-14(16(18)22-15)13-4-2-11(3-5-13)12-6-8-19-9-7-12/h2-10H,1H3
InChIKeyYLUAIJWDKNTZCE-UHFFFAOYSA-N
XLogP4.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate (CID 59983765) is methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)c(F)s1.
What is the InChIKey of methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate?
The InChIKey is YLUAIJWDKNTZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c1-21-17(20)15-10-14(16(18)22-15)13-4-2-11(3-5-13)12-6-8-19-9-7-12/h2-10H,1H3.
What are the key properties of methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate?
methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-(4-pyridin-4-ylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 59983765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).