methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate

C13H13NO3S — CID 43646444

IUPACmethyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(N)c(OCc2ccsc2)c1
InChIInChI=1S/C13H13NO3S/c1-16-13(15)10-2-3-11(14)12(6-10)17-7-9-4-5-18-8-9/h2-6,8H,7,14H2,1H3
InChIKeyCEPLCCZWSKVXHZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.70
Rot. Bonds4

About methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate

methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate (PubChem CID 43646444) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate
PubChem CID43646444
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(N)c(OCc2ccsc2)c1
InChIInChI=1S/C13H13NO3S/c1-16-13(15)10-2-3-11(14)12(6-10)17-7-9-4-5-18-8-9/h2-6,8H,7,14H2,1H3
InChIKeyCEPLCCZWSKVXHZ-UHFFFAOYSA-N
XLogP2.70
TPSA61.55 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 ≤ 52.70
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 4-amino-3-(thiophen-3-ylmethoxy)benzoate?
The IUPAC name of methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate (CID 43646444) is methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate.
What is the SMILES notation for methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate?
The canonical SMILES for methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate is COC(=O)c1ccc(N)c(OCc2ccsc2)c1.
What is the InChIKey of methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate?
The InChIKey is CEPLCCZWSKVXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-16-13(15)10-2-3-11(14)12(6-10)17-7-9-4-5-18-8-9/h2-6,8H,7,14H2,1H3.
What are the key properties of methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate?
methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate has a molecular weight of 263.32 g/mol, XLogP of 2.70, 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-(thiophen-3-ylmethoxy)benzoate is sourced from PubChem (CID 43646444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).