3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole

C20H19N3O3S2 — CID 14154373

IUPAC3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole
SMILESCOc1ccc(Cn2c(S(=O)(=O)Cc3ccc(C)cn3)nc3cscc32)cc1
InChIInChI=1S/C20H19N3O3S2/c1-14-3-6-16(21-9-14)13-28(24,25)20-22-18-11-27-12-19(18)23(20)10-15-4-7-17(26-2)8-5-15/h3-9,11-12H,10,13H2,1-2H3
InChIKeyHNPAZXJLLVWXEM-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.83
Rot. Bonds6

About 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole

3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole (PubChem CID 14154373) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole
PubChem CID14154373
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole
SMILESCOc1ccc(Cn2c(S(=O)(=O)Cc3ccc(C)cn3)nc3cscc32)cc1
InChIInChI=1S/C20H19N3O3S2/c1-14-3-6-16(21-9-14)13-28(24,25)20-22-18-11-27-12-19(18)23(20)10-15-4-7-17(26-2)8-5-15/h3-9,11-12H,10,13H2,1-2H3
InChIKeyHNPAZXJLLVWXEM-UHFFFAOYSA-N
XLogP3.83
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole (CID 14154373) is 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole is COc1ccc(Cn2c(S(=O)(=O)Cc3ccc(C)cn3)nc3cscc32)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole?
The InChIKey is HNPAZXJLLVWXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-14-3-6-16(21-9-14)13-28(24,25)20-22-18-11-27-12-19(18)23(20)10-15-4-7-17(26-2)8-5-15/h3-9,11-12H,10,13H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole?
3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole has a molecular weight of 413.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-pyridinyl)methylsulfonyl]thieno[3,4-d]imidazole is sourced from PubChem (CID 14154373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).