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

C14H14N6O3S2 — CID 22166904

IUPAC2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=[N+]([O-])c1cnc(CS(=O)c2nc3cscc3[nH]2)nc1N1CCCC1
InChIInChI=1S/C14H14N6O3S2/c21-20(22)11-5-15-12(18-13(11)19-3-1-2-4-19)8-25(23)14-16-9-6-24-7-10(9)17-14/h5-7H,1-4,8H2,(H,16,17)
InChIKeyXVRGRNUYXYHZOS-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.23
Rot. Bonds5

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

2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 22166904) has the molecular formula C14H14N6O3S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID22166904
Molecular FormulaC14H14N6O3S2
Molecular Weight378.44 g/mol
Exact Mass378.06
IUPAC Name2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=[N+]([O-])c1cnc(CS(=O)c2nc3cscc3[nH]2)nc1N1CCCC1
InChIInChI=1S/C14H14N6O3S2/c21-20(22)11-5-15-12(18-13(11)19-3-1-2-4-19)8-25(23)14-16-9-6-24-7-10(9)17-14/h5-7H,1-4,8H2,(H,16,17)
InChIKeyXVRGRNUYXYHZOS-UHFFFAOYSA-N
XLogP2.23
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-pyrrolidin-1-yl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)pyrimidine-5-carbonitrile
CID 22166900
2-[(5-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 22167006
2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 22166947
5-nitro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 4057749
5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491
2-[[5-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 15133683
N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine
CID 114044107
7-nitro-4-piperidin-1-yl-3H-imidazo[4,5-c]pyridine
CID 15366272
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
[4-(4-methyl-1,4-diazepan-1-yl)-5-nitropyrimidin-2-yl]hydrazine
CID 114045124
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 7147260
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 22166904) is 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=[N+]([O-])c1cnc(CS(=O)c2nc3cscc3[nH]2)nc1N1CCCC1.
What is the InChIKey of 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is XVRGRNUYXYHZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S2/c21-20(22)11-5-15-12(18-13(11)19-3-1-2-4-19)8-25(23)14-16-9-6-24-7-10(9)17-14/h5-7H,1-4,8H2,(H,16,17).
What are the key properties of 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 378.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-4-pyrrolidin-1-ylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 22166904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).