methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate

C19H17NO3S — CID 129084289

IUPACmethyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate
SMILESCOC(=O)c1c(CSc2ccccc2)ccc(-c2ccoc2)c1N
InChIInChI=1S/C19H17NO3S/c1-22-19(21)17-14(12-24-15-5-3-2-4-6-15)7-8-16(18(17)20)13-9-10-23-11-13/h2-11H,12,20H2,1H3
InChIKeyIHSTYNMVFHTORX-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.61
Rot. Bonds5

About methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate

methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate (PubChem CID 129084289) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate
PubChem CID129084289
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Namemethyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate
SMILESCOC(=O)c1c(CSc2ccccc2)ccc(-c2ccoc2)c1N
InChIInChI=1S/C19H17NO3S/c1-22-19(21)17-14(12-24-15-5-3-2-4-6-15)7-8-16(18(17)20)13-9-10-23-11-13/h2-11H,12,20H2,1H3
InChIKeyIHSTYNMVFHTORX-UHFFFAOYSA-N
XLogP4.61
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
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-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate?
The IUPAC name of methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate (CID 129084289) is methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate is COC(=O)c1c(CSc2ccccc2)ccc(-c2ccoc2)c1N.
What is the InChIKey of methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate?
The InChIKey is IHSTYNMVFHTORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-22-19(21)17-14(12-24-15-5-3-2-4-6-15)7-8-16(18(17)20)13-9-10-23-11-13/h2-11H,12,20H2,1H3.
What are the key properties of methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate?
methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate has a molecular weight of 339.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate is sourced from PubChem (CID 129084289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).