methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate

C13H13NO3S — CID 82796512

IUPACmethyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(N)c(SCc2ccco2)c1
InChIInChI=1S/C13H13NO3S/c1-16-13(15)9-4-5-11(14)12(7-9)18-8-10-3-2-6-17-10/h2-7H,8,14H2,1H3
InChIKeyGGRBNYWPWZEXCK-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.94
Rot. Bonds4

About methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate

methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate (PubChem CID 82796512) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate
PubChem CID82796512
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(N)c(SCc2ccco2)c1
InChIInChI=1S/C13H13NO3S/c1-16-13(15)9-4-5-11(14)12(7-9)18-8-10-3-2-6-17-10/h2-7H,8,14H2,1H3
InChIKeyGGRBNYWPWZEXCK-UHFFFAOYSA-N
XLogP2.94
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 114234207
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
4-amino-3-(furan-2-ylmethylsulfanyl)benzenesulfonamide
CID 82900112
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 79143948
methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79143155
methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79528501
methyl 6-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylate
CID 5009139

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate?
The IUPAC name of methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate (CID 82796512) is methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate is COC(=O)c1ccc(N)c(SCc2ccco2)c1.
What is the InChIKey of methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate?
The InChIKey is GGRBNYWPWZEXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-16-13(15)9-4-5-11(14)12(7-9)18-8-10-3-2-6-17-10/h2-7H,8,14H2,1H3.
What are the key properties of methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate?
methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate has a molecular weight of 263.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 82796512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).