methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate

C10H13NO3S — CID 107367702

IUPACmethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(SC)cc(OC)c1N
InChIInChI=1S/C10H13NO3S/c1-13-8-5-6(15-3)4-7(9(8)11)10(12)14-2/h4-5H,11H2,1-3H3
InChIKeyVWPFXGTYDKSEES-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate

methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate (PubChem CID 107367702) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
PubChem CID107367702
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namemethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(SC)cc(OC)c1N
InChIInChI=1S/C10H13NO3S/c1-13-8-5-6(15-3)4-7(9(8)11)10(12)14-2/h4-5H,11H2,1-3H3
InChIKeyVWPFXGTYDKSEES-UHFFFAOYSA-N
XLogP1.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
CID 107367701
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
methyl 3-amino-2-fluoro-4-methoxybenzoate
CID 84668671
ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
CID 84799543
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
2-fluoro-1,3-dimethoxy-5-methylsulfanylbenzene
CID 130925961

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate?
The IUPAC name of methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate (CID 107367702) is methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate is COC(=O)c1cc(SC)cc(OC)c1N.
What is the InChIKey of methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate?
The InChIKey is VWPFXGTYDKSEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-13-8-5-6(15-3)4-7(9(8)11)10(12)14-2/h4-5H,11H2,1-3H3.
What are the key properties of methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate?
methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate has a molecular weight of 227.28 g/mol, XLogP of 1.79, 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-methoxy-5-methylsulfanylbenzoate is sourced from PubChem (CID 107367702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).