[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

C16H15NO5S — CID 2369268

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H15NO5S/c1-10-2-5-14(23-10)16(19)20-8-15(18)17-7-11-3-4-12-13(6-11)22-9-21-12/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyPRXZYOTZFGZKQX-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.26
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2369268) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2369268
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H15NO5S/c1-10-2-5-14(23-10)16(19)20-8-15(18)17-7-11-3-4-12-13(6-11)22-9-21-12/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyPRXZYOTZFGZKQX-UHFFFAOYSA-N
XLogP2.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2369268) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is PRXZYOTZFGZKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-10-2-5-14(23-10)16(19)20-8-15(18)17-7-11-3-4-12-13(6-11)22-9-21-12/h2-6H,7-9H2,1H3,(H,17,18).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2369268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).