2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole

C17H14N4OS — CID 22574501

IUPAC2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole
SMILESO=S(c1nc2ccccc2[nH]1)C(c1ccccn1)c1ccc[nH]1
InChIInChI=1S/C17H14N4OS/c22-23(17-20-12-6-1-2-7-13(12)21-17)16(15-9-5-11-19-15)14-8-3-4-10-18-14/h1-11,16,19H,(H,20,21)
InChIKeyHQRRRJOSQJDURL-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.18
Rot. Bonds4

About 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole

2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole (PubChem CID 22574501) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole
PubChem CID22574501
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole
SMILESO=S(c1nc2ccccc2[nH]1)C(c1ccccn1)c1ccc[nH]1
InChIInChI=1S/C17H14N4OS/c22-23(17-20-12-6-1-2-7-13(12)21-17)16(15-9-5-11-19-15)14-8-3-4-10-18-14/h1-11,16,19H,(H,20,21)
InChIKeyHQRRRJOSQJDURL-UHFFFAOYSA-N
XLogP3.18
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-benzimidazol-2-ylsulfinyl(pyridin-2-yl)methanol
CID 90177935
6-methyl-2-[(S)-[(1R)-1-pyridin-2-ylethyl]sulfinyl]-1H-benzimidazole
CID 124507868
6-methyl-2-[(R)-[(1R)-1-pyridin-2-ylethyl]sulfinyl]-1H-benzimidazole
CID 124507869
6-ethyl-2-(1-pyridin-2-ylethylsulfinyl)-1H-benzimidazole
CID 13018830
1H-benzimidazole-2-sulfinate
CID 23000784
1-(1H-benzimidazol-2-ylsulfinyl)hexan-1-ol
CID 173250102
N-(1-pyridin-2-ylethyl)-1H-benzimidazol-2-amine
CID 60724163
2-[1-(1H-benzimidazol-2-ylsulfinyl)ethyl]-N,N-dimethylaniline
CID 67904088
N-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]benzimidazole-1-sulfonamide
CID 70243846
N-cyclohexyl-1H-benzimidazole-2-sulfinamide
CID 156779597
2-[2-(3-ethyl-2-pyridinyl)phenyl]sulfinyl-1H-benzimidazole
CID 19866725
3-(1H-benzimidazol-2-yl)-N-(1-pyridin-2-ylethyl)propanamide
CID 43045567

Frequently Asked Questions

What is the IUPAC name of 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole?
The IUPAC name of 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole (CID 22574501) is 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole.
What is the SMILES notation for 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole?
The canonical SMILES for 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole is O=S(c1nc2ccccc2[nH]1)C(c1ccccn1)c1ccc[nH]1.
What is the InChIKey of 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole?
The InChIKey is HQRRRJOSQJDURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c22-23(17-20-12-6-1-2-7-13(12)21-17)16(15-9-5-11-19-15)14-8-3-4-10-18-14/h1-11,16,19H,(H,20,21).
What are the key properties of 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole?
2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole has a molecular weight of 322.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pyridin-2-yl(1H-pyrrol-2-yl)methyl]sulfinyl-1H-benzimidazole is sourced from PubChem (CID 22574501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).