methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate

C13H13NO3S — CID 107781312

IUPACmethyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccoc2C)c1N
InChIInChI=1S/C13H13NO3S/c1-8-10(6-7-17-8)18-11-5-3-4-9(12(11)14)13(15)16-2/h3-7H,14H2,1-2H3
InChIKeyPFVNOFRQYZNTPB-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.11
Rot. Bonds3

About methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate

methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate (PubChem CID 107781312) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate
PubChem CID107781312
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccoc2C)c1N
InChIInChI=1S/C13H13NO3S/c1-8-10(6-7-17-8)18-11-5-3-4-9(12(11)14)13(15)16-2/h3-7H,14H2,1-2H3
InChIKeyPFVNOFRQYZNTPB-UHFFFAOYSA-N
XLogP3.11
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.11
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

methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 115547521
methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate
CID 113333406
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 104603581
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
CID 115547694
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
CID 107752994

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate?
The IUPAC name of methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate (CID 107781312) is methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate?
The canonical SMILES for methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate is COC(=O)c1cccc(Sc2ccoc2C)c1N.
What is the InChIKey of methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate?
The InChIKey is PFVNOFRQYZNTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-10(6-7-17-8)18-11-5-3-4-9(12(11)14)13(15)16-2/h3-7H,14H2,1-2H3.
What are the key properties of methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate?
methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate has a molecular weight of 263.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate is sourced from PubChem (CID 107781312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).