2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole

C19H23N3O2S — CID 19710077

IUPAC2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
SMILESCCOC(C)Oc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1C
InChIInChI=1S/C19H23N3O2S/c1-5-23-14(4)24-18-8-9-20-17(13(18)3)11-25-19-21-15-7-6-12(2)10-16(15)22-19/h6-10,14H,5,11H2,1-4H3,(H,21,22)
InChIKeyPXHIQZGMHIKDNM-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.63
Rot. Bonds7

About 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole

2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole (PubChem CID 19710077) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
PubChem CID19710077
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
SMILESCCOC(C)Oc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1C
InChIInChI=1S/C19H23N3O2S/c1-5-23-14(4)24-18-8-9-20-17(13(18)3)11-25-19-21-15-7-6-12(2)10-16(15)22-19/h6-10,14H,5,11H2,1-4H3,(H,21,22)
InChIKeyPXHIQZGMHIKDNM-UHFFFAOYSA-N
XLogP4.63
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole (CID 19710077) is 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole is CCOC(C)Oc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1C.
What is the InChIKey of 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole?
The InChIKey is PXHIQZGMHIKDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-5-23-14(4)24-18-8-9-20-17(13(18)3)11-25-19-21-15-7-6-12(2)10-16(15)22-19/h6-10,14H,5,11H2,1-4H3,(H,21,22).
What are the key properties of 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole?
2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole has a molecular weight of 357.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 19710077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).