(4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

C13H12FNOS — CID 1477947

IUPAC(4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCCC1
InChIInChI=1S/C13H12FNOS/c14-10-4-3-5-11-9(10)8-12(17-11)13(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2
InChIKeyJEIBCUIPZFAUJM-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.28
Rot. Bonds1

About (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

(4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (PubChem CID 1477947) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
PubChem CID1477947
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name(4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCCC1
InChIInChI=1S/C13H12FNOS/c14-10-4-3-5-11-9(10)8-12(17-11)13(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2
InChIKeyJEIBCUIPZFAUJM-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (CID 1477947) is (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is O=C(c1cc2c(F)cccc2s1)N1CCCC1.
What is the InChIKey of (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is JEIBCUIPZFAUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c14-10-4-3-5-11-9(10)8-12(17-11)13(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2.
What are the key properties of (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
(4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 249.31 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 1477947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).