6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole

C20H16ClN3S — CID 58422985

IUPAC6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole
SMILESCCSc1nc2cc(-c3ccc(-c4cccnc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C20H16ClN3S/c1-2-25-20-23-18-10-16(17(21)11-19(18)24-20)14-7-5-13(6-8-14)15-4-3-9-22-12-15/h3-12H,2H2,1H3,(H,23,24)
InChIKeyKLJMKZHRBUOFHM-UHFFFAOYSA-N
MW365.89 g/mol
LogP6.06
Rot. Bonds4

About 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole

6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole (PubChem CID 58422985) has the molecular formula C20H16ClN3S and a molecular weight of 365.89 g/mol. Its IUPAC name is 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole
PubChem CID58422985
Molecular FormulaC20H16ClN3S
Molecular Weight365.89 g/mol
Exact Mass365.08
IUPAC Name6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole
SMILESCCSc1nc2cc(-c3ccc(-c4cccnc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C20H16ClN3S/c1-2-25-20-23-18-10-16(17(21)11-19(18)24-20)14-7-5-13(6-8-14)15-4-3-9-22-12-15/h3-12H,2H2,1H3,(H,23,24)
InChIKeyKLJMKZHRBUOFHM-UHFFFAOYSA-N
XLogP6.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole?
The IUPAC name of 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole (CID 58422985) is 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole is CCSc1nc2cc(-c3ccc(-c4cccnc4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole?
The InChIKey is KLJMKZHRBUOFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S/c1-2-25-20-23-18-10-16(17(21)11-19(18)24-20)14-7-5-13(6-8-14)15-4-3-9-22-12-15/h3-12H,2H2,1H3,(H,23,24).
What are the key properties of 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole?
6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole has a molecular weight of 365.89 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethylsulfanyl-5-(4-pyridin-3-ylphenyl)-1H-benzimidazole is sourced from PubChem (CID 58422985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).