methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate

C14H12N4O2S — CID 114409353

IUPACmethyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(Sc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)11-7-6-8(15)12(16-11)21-14-17-9-4-2-3-5-10(9)18-14/h2-7H,15H2,1H3,(H,17,18)
InChIKeyBFGHPRHBEQDRDW-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.48
Rot. Bonds3

About methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate

methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate (PubChem CID 114409353) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate
PubChem CID114409353
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Namemethyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(Sc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)11-7-6-8(15)12(16-11)21-14-17-9-4-2-3-5-10(9)18-14/h2-7H,15H2,1H3,(H,17,18)
InChIKeyBFGHPRHBEQDRDW-UHFFFAOYSA-N
XLogP2.48
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-6-(1H-indol-2-ylsulfanyl)pyridine-2-carboxylate
CID 114409779
methyl 6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate
CID 68519685
methyl 5-amino-6-cyclopentylsulfanylpyridine-2-carboxylate
CID 114409662
methyl 5-amino-6-(4-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylate
CID 114409595
methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate
CID 114409654
methyl 5-amino-6-(1-cyclopropyltetrazol-5-yl)sulfanylpyridine-2-carboxylate
CID 114409394
1H-benzimidazol-2-ylsulfanyl acetate
CID 57284841
6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 62240073
5-amino-6-(1H-indol-2-ylsulfanyl)pyridine-2-carboxamide
CID 114409781
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid;ethane
CID 145098806
methyl 5-amino-6-iodopyridine-2-carboxylate
CID 53485922
4-(1H-benzimidazol-2-ylsulfanyl)-5-fluoropyrimidin-2-amine
CID 80882219

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate (CID 114409353) is methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate is COC(=O)c1ccc(N)c(Sc2nc3ccccc3[nH]2)n1.
What is the InChIKey of methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate?
The InChIKey is BFGHPRHBEQDRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-13(19)11-7-6-8(15)12(16-11)21-14-17-9-4-2-3-5-10(9)18-14/h2-7H,15H2,1H3,(H,17,18).
What are the key properties of methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate?
methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate is sourced from PubChem (CID 114409353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).