ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate

C13H13NO3S2 — CID 759955

IUPACethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(C)=O
InChIInChI=1S/C13H13NO3S2/c1-3-17-13(16)11-9(10-5-4-6-18-10)7-19-12(11)14-8(2)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyTUXDPAMTMJHHDK-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.61
Rot. Bonds4

About ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 759955) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID759955
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Nameethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(C)=O
InChIInChI=1S/C13H13NO3S2/c1-3-17-13(16)11-9(10-5-4-6-18-10)7-19-12(11)14-8(2)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyTUXDPAMTMJHHDK-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (CID 759955) is ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is TUXDPAMTMJHHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-3-17-13(16)11-9(10-5-4-6-18-10)7-19-12(11)14-8(2)15/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 295.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 759955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).