2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

C14H14FN5OS2 — CID 22166984

IUPAC2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1ncc(F)c(N2CCCC2)n1)c1nc2cscc2[nH]1
InChIInChI=1S/C14H14FN5OS2/c15-9-5-16-12(19-13(9)20-3-1-2-4-20)8-23(21)14-17-10-6-22-7-11(10)18-14/h5-7H,1-4,8H2,(H,17,18)
InChIKeyVSEFSRKJZWNDOO-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.46
Rot. Bonds4

About 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 22166984) has the molecular formula C14H14FN5OS2 and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID22166984
Molecular FormulaC14H14FN5OS2
Molecular Weight351.43 g/mol
Exact Mass351.06
IUPAC Name2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1ncc(F)c(N2CCCC2)n1)c1nc2cscc2[nH]1
InChIInChI=1S/C14H14FN5OS2/c15-9-5-16-12(19-13(9)20-3-1-2-4-20)8-23(21)14-17-10-6-22-7-11(10)18-14/h5-7H,1-4,8H2,(H,17,18)
InChIKeyVSEFSRKJZWNDOO-UHFFFAOYSA-N
XLogP2.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 22166984) is 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=S(Cc1ncc(F)c(N2CCCC2)n1)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is VSEFSRKJZWNDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5OS2/c15-9-5-16-12(19-13(9)20-3-1-2-4-20)8-23(21)14-17-10-6-22-7-11(10)18-14/h5-7H,1-4,8H2,(H,17,18).
What are the key properties of 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 351.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 22166984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).