1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol

C21H22N4O5S — CID 54356492

About 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol

1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol (PubChem CID 54356492) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol.

Molecular Properties

• Compound Name: 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol
• PubChem CID: 54356492
• Molecular Formula: C21H22N4O5S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.13
• IUPAC Name: 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol
• SMILES: COc1ccc2nc(S(=O)Cc3nccc(OCCn4c(O)ccc4O)c3C)[nH]c2c1
• InChI: InChI=1S/C21H22N4O5S/c1-13-17(12-31(28)21-23-15-4-3-14(29-2)11-16(15)24-21)22-8-7-18(13)30-10-9-25-19(26)5-6-20(25)27/h3-8,11,26-27H,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: UJLUYQDAQDTWJL-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 122.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol?

The IUPAC name of 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol (CID 54356492) is 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol.

What is the SMILES notation for 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol?

The canonical SMILES for 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol is COc1ccc2nc(S(=O)Cc3nccc(OCCn4c(O)ccc4O)c3C)[nH]c2c1.

What is the InChIKey of 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol?

The InChIKey is UJLUYQDAQDTWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-13-17(12-31(28)21-23-15-4-3-14(29-2)11-16(15)24-21)22-8-7-18(13)30-10-9-25-19(26)5-6-20(25)27/h3-8,11,26-27H,9-10,12H2,1-2H3,(H,23,24).

What are the key properties of 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol?

1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol has a molecular weight of 442.50 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol is sourced from PubChem (CID 54356492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).