2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

C15H14F3N5OS2 — CID 22166945

IUPAC2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1ncnc(N2CCCC2)c1C(F)(F)F)c1nc2cscc2[nH]1
InChIInChI=1S/C15H14F3N5OS2/c16-15(17,18)12-11(19-8-20-13(12)23-3-1-2-4-23)7-26(24)14-21-9-5-25-6-10(9)22-14/h5-6,8H,1-4,7H2,(H,21,22)
InChIKeyKTJIMDZELICKRR-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.34
Rot. Bonds4

About 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 22166945) has the molecular formula C15H14F3N5OS2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID22166945
Molecular FormulaC15H14F3N5OS2
Molecular Weight401.44 g/mol
Exact Mass401.06
IUPAC Name2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1ncnc(N2CCCC2)c1C(F)(F)F)c1nc2cscc2[nH]1
InChIInChI=1S/C15H14F3N5OS2/c16-15(17,18)12-11(19-8-20-13(12)23-3-1-2-4-23)7-26(24)14-21-9-5-25-6-10(9)22-14/h5-6,8H,1-4,7H2,(H,21,22)
InChIKeyKTJIMDZELICKRR-UHFFFAOYSA-N
XLogP3.34
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 22166945) is 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=S(Cc1ncnc(N2CCCC2)c1C(F)(F)F)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is KTJIMDZELICKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5OS2/c16-15(17,18)12-11(19-8-20-13(12)23-3-1-2-4-23)7-26(24)14-21-9-5-25-6-10(9)22-14/h5-6,8H,1-4,7H2,(H,21,22).
What are the key properties of 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 401.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 22166945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).