methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate

C16H15N3O3S — CID 14064694

IUPACmethyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C16H15N3O3S/c1-22-15(20)11-6-4-5-10(14(11)17)9-23(21)16-18-12-7-2-3-8-13(12)19-16/h2-8H,9,17H2,1H3,(H,18,19)
InChIKeyPVDXOJFOXKFYAL-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.24
Rot. Bonds4

About methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate

methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate (PubChem CID 14064694) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate
PubChem CID14064694
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C16H15N3O3S/c1-22-15(20)11-6-4-5-10(14(11)17)9-23(21)16-18-12-7-2-3-8-13(12)19-16/h2-8H,9,17H2,1H3,(H,18,19)
InChIKeyPVDXOJFOXKFYAL-UHFFFAOYSA-N
XLogP2.24
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate?
The IUPAC name of methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate (CID 14064694) is methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate is COC(=O)c1cccc(CS(=O)c2nc3ccccc3[nH]2)c1N.
What is the InChIKey of methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate?
The InChIKey is PVDXOJFOXKFYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-22-15(20)11-6-4-5-10(14(11)17)9-23(21)16-18-12-7-2-3-8-13(12)19-16/h2-8H,9,17H2,1H3,(H,18,19).
What are the key properties of methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate?
methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate has a molecular weight of 329.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)benzoate is sourced from PubChem (CID 14064694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).