3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate

C19H20N2O4S — CID 9114936

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H20N2O4S/c1-24-17-12-13(26-2)8-9-14(17)18(22)25-11-5-10-21-16-7-4-3-6-15(16)20-19(21)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23)
InChIKeyDTDHCNHKQAGLJB-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.31
Rot. Bonds7

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 9114936) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID9114936
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H20N2O4S/c1-24-17-12-13(26-2)8-9-14(17)18(22)25-11-5-10-21-16-7-4-3-6-15(16)20-19(21)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23)
InChIKeyDTDHCNHKQAGLJB-UHFFFAOYSA-N
XLogP3.31
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578286
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
CID 2685940
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 2681863
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1H-indole-3-carboxylate
CID 47094352
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-ethoxypyridine-3-carboxylate
CID 2685931
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate (CID 9114936) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is DTDHCNHKQAGLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-24-17-12-13(26-2)8-9-14(17)18(22)25-11-5-10-21-16-7-4-3-6-15(16)20-19(21)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 372.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 9114936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).