2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one

C22H27N3O3S — CID 70499028

About 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one

2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one (PubChem CID 70499028) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one.

Molecular Properties

• Compound Name: 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one
• PubChem CID: 70499028
• Molecular Formula: C22H27N3O3S
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.18
• IUPAC Name: 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one
• SMILES: COc1ccnc(CS(=O)C2Nc3cc4c(cc3N2)C(C)(C)C(=O)C4(C)C)c1C
• InChI: InChI=1S/C22H27N3O3S/c1-12-17(23-8-7-18(12)28-6)11-29(27)20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10,20,24-25H,11H2,1-6H3
• InChIKey: GMNDEQRGMQHPEG-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one?

The IUPAC name of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one (CID 70499028) is 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one.

What is the SMILES notation for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one?

The canonical SMILES for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one is COc1ccnc(CS(=O)C2Nc3cc4c(cc3N2)C(C)(C)C(=O)C4(C)C)c1C.

What is the InChIKey of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one?

The InChIKey is GMNDEQRGMQHPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-12-17(23-8-7-18(12)28-6)11-29(27)20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10,20,24-25H,11H2,1-6H3.

What are the key properties of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one?

2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one has a molecular weight of 413.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5,5,7,7-tetramethyl-2,3-dihydro-1H-cyclopenta[f]benzimidazol-6-one is sourced from PubChem (CID 70499028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).