butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C13H19NO3S — CID 18098380

IUPACbutyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(C)=O)sc(C)c1C
InChIInChI=1S/C13H19NO3S/c1-5-6-7-17-13(16)11-8(2)9(3)18-12(11)14-10(4)15/h5-7H2,1-4H3,(H,14,15)
InChIKeyOWGPBUPNCNKNNB-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.28
Rot. Bonds5

About butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate

butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 18098380) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID18098380
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namebutyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(C)=O)sc(C)c1C
InChIInChI=1S/C13H19NO3S/c1-5-6-7-17-13(16)11-8(2)9(3)18-12(11)14-10(4)15/h5-7H2,1-4H3,(H,14,15)
InChIKeyOWGPBUPNCNKNNB-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483482
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate
CID 130239272
[(2S)-1-amino-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483417
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483445
ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 18848768
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18078193
ethyl 4,5-dimethyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628942
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957

Frequently Asked Questions

What is the IUPAC name of butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 18098380) is butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CCCCOC(=O)c1c(NC(C)=O)sc(C)c1C.
What is the InChIKey of butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OWGPBUPNCNKNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-5-6-7-17-13(16)11-8(2)9(3)18-12(11)14-10(4)15/h5-7H2,1-4H3,(H,14,15).
What are the key properties of butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 18098380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).