ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate

C25H33NO3S — CID 58869714

IUPACethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1N(C(=O)CCC1CCCCC1)C(C)C
InChIInChI=1S/C25H33NO3S/c1-4-29-25(28)21-17-22(20-13-9-6-10-14-20)30-24(21)26(18(2)3)23(27)16-15-19-11-7-5-8-12-19/h6,9-10,13-14,17-19H,4-5,7-8,11-12,15-16H2,1-3H3
InChIKeyMIQMKJNGJPNOER-UHFFFAOYSA-N
MW427.61 g/mol
LogP6.69
Rot. Bonds8

About ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate (PubChem CID 58869714) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate
PubChem CID58869714
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Nameethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1N(C(=O)CCC1CCCCC1)C(C)C
InChIInChI=1S/C25H33NO3S/c1-4-29-25(28)21-17-22(20-13-9-6-10-14-20)30-24(21)26(18(2)3)23(27)16-15-19-11-7-5-8-12-19/h6,9-10,13-14,17-19H,4-5,7-8,11-12,15-16H2,1-3H3
InChIKeyMIQMKJNGJPNOER-UHFFFAOYSA-N
XLogP6.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid
CID 58869730
[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799450
ethyl 2-(3-cyclopentylpropanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92761246
ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 112768859
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
3-cyclopentyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropanamide
CID 1444824
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate
CID 143070295
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 171651463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate (CID 58869714) is ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1N(C(=O)CCC1CCCCC1)C(C)C.
What is the InChIKey of ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is MIQMKJNGJPNOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-4-29-25(28)21-17-22(20-13-9-6-10-14-20)30-24(21)26(18(2)3)23(27)16-15-19-11-7-5-8-12-19/h6,9-10,13-14,17-19H,4-5,7-8,11-12,15-16H2,1-3H3.
What are the key properties of ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 427.61 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 58869714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).