[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C13H13NO4S — CID 2087468

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C13H13NO4S/c1-9-4-6-19-12(9)13(16)18-8-11(15)14-7-10-3-2-5-17-10/h2-6H,7-8H2,1H3,(H,14,15)
InChIKeyBQSKGVJHFKMISZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.12
Rot. Bonds5

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2087468) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2087468
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C13H13NO4S/c1-9-4-6-19-12(9)13(16)18-8-11(15)14-7-10-3-2-5-17-10/h2-6H,7-8H2,1H3,(H,14,15)
InChIKeyBQSKGVJHFKMISZ-UHFFFAOYSA-N
XLogP2.12
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2087468) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is BQSKGVJHFKMISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9-4-6-19-12(9)13(16)18-8-11(15)14-7-10-3-2-5-17-10/h2-6H,7-8H2,1H3,(H,14,15).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2087468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).