ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate

C25H35NO3S — CID 3474274

IUPACethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
SMILESCCCCCCCCCCCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C25H35NO3S/c1-3-5-6-7-8-9-10-11-15-18-22(27)26-24-23(25(28)29-4-2)21(19-30-24)20-16-13-12-14-17-20/h12-14,16-17,19H,3-11,15,18H2,1-2H3,(H,26,27)
InChIKeyLUNHDOJYMXMUID-UHFFFAOYSA-N
MW429.63 g/mol
LogP7.45
Rot. Bonds14

About ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate

ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 3474274) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
PubChem CID3474274
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Nameethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
SMILESCCCCCCCCCCCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C25H35NO3S/c1-3-5-6-7-8-9-10-11-15-18-22(27)26-24-23(25(28)29-4-2)21(19-30-24)20-16-13-12-14-17-20/h12-14,16-17,19H,3-11,15,18H2,1-2H3,(H,26,27)
InChIKeyLUNHDOJYMXMUID-UHFFFAOYSA-N
XLogP7.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 19236953
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate (CID 3474274) is ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate is CCCCCCCCCCCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is LUNHDOJYMXMUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-3-5-6-7-8-9-10-11-15-18-22(27)26-24-23(25(28)29-4-2)21(19-30-24)20-16-13-12-14-17-20/h12-14,16-17,19H,3-11,15,18H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate?
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 429.63 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3474274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).