methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate

C14H14FNO3S — CID 7136139

IUPACmethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(NC(=O)Cc2ccc(F)cc2)CCS1
InChIInChI=1S/C14H14FNO3S/c1-19-14(18)13-11(6-7-20-13)16-12(17)8-9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyPNRZUCUIWQZWTK-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.01
Rot. Bonds4

About methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate

methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate (PubChem CID 7136139) has the molecular formula C14H14FNO3S and a molecular weight of 295.33 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate
PubChem CID7136139
Molecular FormulaC14H14FNO3S
Molecular Weight295.33 g/mol
Exact Mass295.07
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(NC(=O)Cc2ccc(F)cc2)CCS1
InChIInChI=1S/C14H14FNO3S/c1-19-14(18)13-11(6-7-20-13)16-12(17)8-9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyPNRZUCUIWQZWTK-UHFFFAOYSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate (CID 7136139) is methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C(NC(=O)Cc2ccc(F)cc2)CCS1.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is PNRZUCUIWQZWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-19-14(18)13-11(6-7-20-13)16-12(17)8-9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate?
methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluorophenyl)acetyl]amino]-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 7136139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).