ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

C21H27NO3S — CID 28693136

IUPACethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCCCC(=O)Nc1scc(-c2ccc(C(C)C)cc2)c1C(=O)OCC
InChIInChI=1S/C21H27NO3S/c1-5-7-8-18(23)22-20-19(21(24)25-6-2)17(13-26-20)16-11-9-15(10-12-16)14(3)4/h9-14H,5-8H2,1-4H3,(H,22,23)
InChIKeyNMVCHYNPHDFSEA-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.84
Rot. Bonds8

About ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (PubChem CID 28693136) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
PubChem CID28693136
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Nameethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
SMILESCCCCC(=O)Nc1scc(-c2ccc(C(C)C)cc2)c1C(=O)OCC
InChIInChI=1S/C21H27NO3S/c1-5-7-8-18(23)22-20-19(21(24)25-6-2)17(13-26-20)16-11-9-15(10-12-16)14(3)4/h9-14H,5-8H2,1-4H3,(H,22,23)
InChIKeyNMVCHYNPHDFSEA-UHFFFAOYSA-N
XLogP5.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.84
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 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693369
ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693276
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19206360
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 4-(4-ethylphenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132350
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 84563496
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19206358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (CID 28693136) is ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is CCCCC(=O)Nc1scc(-c2ccc(C(C)C)cc2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
The InChIKey is NMVCHYNPHDFSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-5-7-8-18(23)22-20-19(21(24)25-6-2)17(13-26-20)16-11-9-15(10-12-16)14(3)4/h9-14H,5-8H2,1-4H3,(H,22,23).
What are the key properties of ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate has a molecular weight of 373.52 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 28693136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).