2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole

C15H14ClN3OS — CID 62465703

IUPAC2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3cccnc3Cl)[nH]c2c1
InChIInChI=1S/C15H14ClN3OS/c1-2-20-11-5-6-12-13(8-11)19-15(18-12)21-9-10-4-3-7-17-14(10)16/h3-8H,2,9H2,1H3,(H,18,19)
InChIKeyUSFHCNZKOXWRCY-UHFFFAOYSA-N
MW319.82 g/mol
LogP4.30
Rot. Bonds5

About 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole

2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole (PubChem CID 62465703) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
PubChem CID62465703
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3cccnc3Cl)[nH]c2c1
InChIInChI=1S/C15H14ClN3OS/c1-2-20-11-5-6-12-13(8-11)19-15(18-12)21-9-10-4-3-7-17-14(10)16/h3-8H,2,9H2,1H3,(H,18,19)
InChIKeyUSFHCNZKOXWRCY-UHFFFAOYSA-N
XLogP4.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 4666829
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
CID 65491332
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole (CID 62465703) is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole is CCOc1ccc2nc(SCc3cccnc3Cl)[nH]c2c1.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
The InChIKey is USFHCNZKOXWRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-2-20-11-5-6-12-13(8-11)19-15(18-12)21-9-10-4-3-7-17-14(10)16/h3-8H,2,9H2,1H3,(H,18,19).
What are the key properties of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole has a molecular weight of 319.82 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole is sourced from PubChem (CID 62465703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).