ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate

C11H15NO3S — CID 107367701

IUPACethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(SC)cc(OC)c1N
InChIInChI=1S/C11H15NO3S/c1-4-15-11(13)8-5-7(16-3)6-9(14-2)10(8)12/h5-6H,4,12H2,1-3H3
InChIKeyKNXMQVVRZTVPSK-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.18
Rot. Bonds4

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

ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate (PubChem CID 107367701) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
PubChem CID107367701
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Nameethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(SC)cc(OC)c1N
InChIInChI=1S/C11H15NO3S/c1-4-15-11(13)8-5-7(16-3)6-9(14-2)10(8)12/h5-6H,4,12H2,1-3H3
InChIKeyKNXMQVVRZTVPSK-UHFFFAOYSA-N
XLogP2.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.18
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 ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate?
The IUPAC name of ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate (CID 107367701) is ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate?
The canonical SMILES for ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate is CCOC(=O)c1cc(SC)cc(OC)c1N.
What is the InChIKey of ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate?
The InChIKey is KNXMQVVRZTVPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-4-15-11(13)8-5-7(16-3)6-9(14-2)10(8)12/h5-6H,4,12H2,1-3H3.
What are the key properties of ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate?
ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate has a molecular weight of 241.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate is sourced from PubChem (CID 107367701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).