[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C16H14FNO3S — CID 2099546

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c17-11-4-6-12(7-5-11)18-15(19)9-21-16(20)14-8-10-2-1-3-13(10)22-14/h4-8H,1-3,9H2,(H,18,19)
InChIKeyNGQFJEHJSIBBFM-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.17
Rot. Bonds4

About [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 2099546) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID2099546
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c17-11-4-6-12(7-5-11)18-15(19)9-21-16(20)14-8-10-2-1-3-13(10)22-14/h4-8H,1-3,9H2,(H,18,19)
InChIKeyNGQFJEHJSIBBFM-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 2099546) is [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is NGQFJEHJSIBBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-11-4-6-12(7-5-11)18-15(19)9-21-16(20)14-8-10-2-1-3-13(10)22-14/h4-8H,1-3,9H2,(H,18,19).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 2099546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).