ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate

C19H23NO3S — CID 733884

IUPACethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1-c1ccccc1
InChIInChI=1S/C19H23NO3S/c1-6-23-17(21)15-14(13-10-8-7-9-11-13)12(2)24-16(15)20-18(22)19(3,4)5/h7-11H,6H2,1-5H3,(H,20,22)
InChIKeyKIQVWHMGVUGIGI-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.88
Rot. Bonds4

About ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 733884) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID733884
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Nameethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1-c1ccccc1
InChIInChI=1S/C19H23NO3S/c1-6-23-17(21)15-14(13-10-8-7-9-11-13)12(2)24-16(15)20-18(22)19(3,4)5/h7-11H,6H2,1-5H3,(H,20,22)
InChIKeyKIQVWHMGVUGIGI-UHFFFAOYSA-N
XLogP4.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
methyl 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 841353
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186
(1R,2R,3S,4R)-3-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721114
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate (CID 733884) is ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is KIQVWHMGVUGIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-6-23-17(21)15-14(13-10-8-7-9-11-13)12(2)24-16(15)20-18(22)19(3,4)5/h7-11H,6H2,1-5H3,(H,20,22).
What are the key properties of ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 733884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).