ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate

C13H19NO3S — CID 786596

IUPACethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(C)=O
InChIInChI=1S/C13H19NO3S/c1-5-17-13(16)11-10(6-8(2)3)7-18-12(11)14-9(4)15/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyOGOQIEBMFLOHAE-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 786596) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID786596
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(C)=O
InChIInChI=1S/C13H19NO3S/c1-5-17-13(16)11-10(6-8(2)3)7-18-12(11)14-9(4)15/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyOGOQIEBMFLOHAE-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate (CID 786596) is ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is OGOQIEBMFLOHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-5-17-13(16)11-10(6-8(2)3)7-18-12(11)14-9(4)15/h7-8H,5-6H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 786596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).