[2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C12H17NO3S — CID 2407394

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C12H17NO3S/c1-8-5-6-17-10(8)11(15)16-7-9(14)13-12(2,3)4/h5-6H,7H2,1-4H3,(H,13,14)
InChIKeyQLHAKJUZKVDWBU-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.13
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2407394) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2407394
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C12H17NO3S/c1-8-5-6-17-10(8)11(15)16-7-9(14)13-12(2,3)4/h5-6H,7H2,1-4H3,(H,13,14)
InChIKeyQLHAKJUZKVDWBU-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2407394) is [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is QLHAKJUZKVDWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-5-6-17-10(8)11(15)16-7-9(14)13-12(2,3)4/h5-6H,7H2,1-4H3,(H,13,14).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2407394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).