2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole

C20H20N4O3S — CID 166635226

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
SMILESCOc1c(C)cnc(CS(=O)(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C
InChIInChI=1S/C20H20N4O3S/c1-13-11-21-18(14(2)19(13)27-3)12-28(25,26)20-22-16-7-6-15(10-17(16)23-20)24-8-4-5-9-24/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyIYUIEMWGDCGVKC-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.35
Rot. Bonds5

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole (PubChem CID 166635226) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
PubChem CID166635226
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
SMILESCOc1c(C)cnc(CS(=O)(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C
InChIInChI=1S/C20H20N4O3S/c1-13-11-21-18(14(2)19(13)27-3)12-28(25,26)20-22-16-7-6-15(10-17(16)23-20)24-8-4-5-9-24/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyIYUIEMWGDCGVKC-UHFFFAOYSA-N
XLogP3.35
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole (CID 166635226) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole is COc1c(C)cnc(CS(=O)(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole?
The InChIKey is IYUIEMWGDCGVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-11-21-18(14(2)19(13)27-3)12-28(25,26)20-22-16-7-6-15(10-17(16)23-20)24-8-4-5-9-24/h4-11H,12H2,1-3H3,(H,22,23).
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole has a molecular weight of 396.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole is sourced from PubChem (CID 166635226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).