ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate

C25H27NO3S — CID 46094725

IUPACethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H27NO3S/c1-5-29-24(28)21-16-20(15-17-9-7-6-8-10-17)30-23(21)26-22(27)18-11-13-19(14-12-18)25(2,3)4/h6-14,16H,5,15H2,1-4H3,(H,26,27)
InChIKeyCRXGABPQBPMHMX-UHFFFAOYSA-N
MW421.56 g/mol
LogP6.07
Rot. Bonds6

About ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 46094725) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID46094725
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Nameethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H27NO3S/c1-5-29-24(28)21-16-20(15-17-9-7-6-8-10-17)30-23(21)26-22(27)18-11-13-19(14-12-18)25(2,3)4/h6-14,16H,5,15H2,1-4H3,(H,26,27)
InChIKeyCRXGABPQBPMHMX-UHFFFAOYSA-N
XLogP6.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
ethyl 5-benzyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 46094993
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
ethyl 5-benzyl-2-[bis(2-methylpropyl)carbamothioylamino]thiophene-3-carboxylate
CID 19653269
ethyl 5-ethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 1406514
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 110496170
ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate
CID 19221299
ethyl 5-ethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 2220326

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate (CID 46094725) is ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is CRXGABPQBPMHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-5-29-24(28)21-16-20(15-17-9-7-6-8-10-17)30-23(21)26-22(27)18-11-13-19(14-12-18)25(2,3)4/h6-14,16H,5,15H2,1-4H3,(H,26,27).
What are the key properties of ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 46094725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).