methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate

C16H19NO5S — CID 131984954

IUPACmethyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(COCCOc2cc(N)cc(OC)c2)s1
InChIInChI=1S/C16H19NO5S/c1-19-12-7-11(17)8-13(9-12)22-6-5-21-10-14-3-4-15(23-14)16(18)20-2/h3-4,7-9H,5-6,10,17H2,1-2H3
InChIKeyVVOFYDSPZARCSJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.72
Rot. Bonds8

About methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate

methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate (PubChem CID 131984954) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate
PubChem CID131984954
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namemethyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(COCCOc2cc(N)cc(OC)c2)s1
InChIInChI=1S/C16H19NO5S/c1-19-12-7-11(17)8-13(9-12)22-6-5-21-10-14-3-4-15(23-14)16(18)20-2/h3-4,7-9H,5-6,10,17H2,1-2H3
InChIKeyVVOFYDSPZARCSJ-UHFFFAOYSA-N
XLogP2.72
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate (CID 131984954) is methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate is COC(=O)c1ccc(COCCOc2cc(N)cc(OC)c2)s1.
What is the InChIKey of methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate?
The InChIKey is VVOFYDSPZARCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-19-12-7-11(17)8-13(9-12)22-6-5-21-10-14-3-4-15(23-14)16(18)20-2/h3-4,7-9H,5-6,10,17H2,1-2H3.
What are the key properties of methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate?
methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-amino-5-methoxyphenoxy)ethoxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 131984954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).