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

C15H17N5OS2 — CID 22167006

IUPAC2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCc1c(CS(=O)c2nc3cscc3[nH]2)ncnc1N1CCCC1
InChIInChI=1S/C15H17N5OS2/c1-10-13(16-9-17-14(10)20-4-2-3-5-20)8-23(21)15-18-11-6-22-7-12(11)19-15/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyXVVOYNYOHZCTMB-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.63
Rot. Bonds4

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

2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 22167006) has the molecular formula C15H17N5OS2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID22167006
Molecular FormulaC15H17N5OS2
Molecular Weight347.47 g/mol
Exact Mass347.09
IUPAC Name2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCc1c(CS(=O)c2nc3cscc3[nH]2)ncnc1N1CCCC1
InChIInChI=1S/C15H17N5OS2/c1-10-13(16-9-17-14(10)20-4-2-3-5-20)8-23(21)15-18-11-6-22-7-12(11)19-15/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyXVVOYNYOHZCTMB-UHFFFAOYSA-N
XLogP2.63
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 22166898
2-[[4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 22166901
5-fluoro-N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidin-4-amine
CID 22166914
5-fluoro-N,N-dimethyl-6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidin-4-amine
CID 22166926
2-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 22166945
2-[[6-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-4-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 22166969
N,N-dimethyl-6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 22166974
2-[(5-fluoro-6-piperidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 22166978
2-[[4-piperidin-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 22166983
2-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 22166984
N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 22166985
4-[5-fluoro-6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidin-4-yl]morpholine
CID 22166986

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 22167006) is 2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is Cc1c(CS(=O)c2nc3cscc3[nH]2)ncnc1N1CCCC1.
What is the InChIKey of 2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is XVVOYNYOHZCTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS2/c1-10-13(16-9-17-14(10)20-4-2-3-5-20)8-23(21)15-18-11-6-22-7-12(11)19-15/h6-7,9H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 347.47 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 22167006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).