2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

C14H12ClN3OS — CID 79245493

IUPAC2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cc(Cl)ccn3)[nH]c2c1
InChIInChI=1S/C14H12ClN3OS/c1-19-11-2-3-12-13(7-11)18-14(17-12)20-8-10-6-9(15)4-5-16-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyOTQFJBWUXGPULI-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.91
Rot. Bonds4

About 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (PubChem CID 79245493) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
PubChem CID79245493
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cc(Cl)ccn3)[nH]c2c1
InChIInChI=1S/C14H12ClN3OS/c1-19-11-2-3-12-13(7-11)18-14(17-12)20-8-10-6-9(15)4-5-16-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyOTQFJBWUXGPULI-UHFFFAOYSA-N
XLogP3.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylpyridin-4-amine
CID 19791166
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 134065477
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866722
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
CID 19979567
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 18099720
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
6-methoxy-2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70473916
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 67759688

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (CID 79245493) is 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(SCc3cc(Cl)ccn3)[nH]c2c1.
What is the InChIKey of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The InChIKey is OTQFJBWUXGPULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-19-11-2-3-12-13(7-11)18-14(17-12)20-8-10-6-9(15)4-5-16-10/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole has a molecular weight of 305.79 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 79245493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).