2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C18H20ClN3O3S — CID 15166270

IUPAC2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OCCOCCCl)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H20ClN3O3S/c1-13-16(20-8-6-17(13)25-11-10-24-9-7-19)12-26(23)18-21-14-4-2-3-5-15(14)22-18/h2-6,8H,7,9-12H2,1H3,(H,21,22)
InChIKeyIYVUCULRRYSVPJ-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.21
Rot. Bonds9

About 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 15166270) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
PubChem CID15166270
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OCCOCCCl)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H20ClN3O3S/c1-13-16(20-8-6-17(13)25-11-10-24-9-7-19)12-26(23)18-21-14-4-2-3-5-15(14)22-18/h2-6,8H,7,9-12H2,1H3,(H,21,22)
InChIKeyIYVUCULRRYSVPJ-UHFFFAOYSA-N
XLogP3.21
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 15166270) is 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is Cc1c(OCCOCCCl)ccnc1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is IYVUCULRRYSVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-13-16(20-8-6-17(13)25-11-10-24-9-7-19)12-26(23)18-21-14-4-2-3-5-15(14)22-18/h2-6,8H,7,9-12H2,1H3,(H,21,22).
What are the key properties of 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 393.90 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 15166270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).