methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate

C16H15ClN4O2S — CID 110194432

IUPACmethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H15ClN4O2S/c1-23-15(22)10-6-7-13(17)21-14(10)18-8-9-24-16-19-11-4-2-3-5-12(11)20-16/h2-7H,8-9H2,1H3,(H,18,21)(H,19,20)
InChIKeyKXHVEWORNWCCAU-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.60
Rot. Bonds6

About methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate

methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate (PubChem CID 110194432) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate
PubChem CID110194432
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Namemethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H15ClN4O2S/c1-23-15(22)10-6-7-13(17)21-14(10)18-8-9-24-16-19-11-4-2-3-5-12(11)20-16/h2-7H,8-9H2,1H3,(H,18,21)(H,19,20)
InChIKeyKXHVEWORNWCCAU-UHFFFAOYSA-N
XLogP3.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-chloropyridine-2,3-diamine
CID 110194434
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 69454734
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate (CID 110194432) is methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate is COC(=O)c1ccc(Cl)nc1NCCSc1nc2ccccc2[nH]1.
What is the InChIKey of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate?
The InChIKey is KXHVEWORNWCCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-23-15(22)10-6-7-13(17)21-14(10)18-8-9-24-16-19-11-4-2-3-5-12(11)20-16/h2-7H,8-9H2,1H3,(H,18,21)(H,19,20).
What are the key properties of methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate?
methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate has a molecular weight of 362.84 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethylamino]-6-chloropyridine-3-carboxylate is sourced from PubChem (CID 110194432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).