methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate

C19H14N4O4S — CID 139812498

IUPACmethyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCc3ccc4cccc([N+](=O)[O-])c4n3)[nH]c2c1
InChIInChI=1S/C19H14N4O4S/c1-27-18(24)12-6-8-14-15(9-12)22-19(21-14)28-10-13-7-5-11-3-2-4-16(23(25)26)17(11)20-13/h2-9H,10H2,1H3,(H,21,22)
InChIKeyKVLWXGXQNKRKPS-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.10
Rot. Bonds5

About methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate (PubChem CID 139812498) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate
PubChem CID139812498
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Namemethyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCc3ccc4cccc([N+](=O)[O-])c4n3)[nH]c2c1
InChIInChI=1S/C19H14N4O4S/c1-27-18(24)12-6-8-14-15(9-12)22-19(21-14)28-10-13-7-5-11-3-2-4-16(23(25)26)17(11)20-13/h2-9H,10H2,1H3,(H,21,22)
InChIKeyKVLWXGXQNKRKPS-UHFFFAOYSA-N
XLogP4.10
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid
CID 139812504
methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 2369074
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161
methyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246556
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4527616
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 16764779
2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanylmethyl]quinoline
CID 139812499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate (CID 139812498) is methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(SCc3ccc4cccc([N+](=O)[O-])c4n3)[nH]c2c1.
What is the InChIKey of methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is KVLWXGXQNKRKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-27-18(24)12-6-8-14-15(9-12)22-19(21-14)28-10-13-7-5-11-3-2-4-16(23(25)26)17(11)20-13/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-nitroquinolin-2-yl)methylsulfanyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 139812498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).