ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate

C24H31NO3S — CID 28693110

IUPACethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)CCC1CCCCC1
InChIInChI=1S/C24H31NO3S/c1-3-17-10-13-19(14-11-17)20-16-29-23(22(20)24(27)28-4-2)25-21(26)15-12-18-8-6-5-7-9-18/h10-11,13-14,16,18H,3-9,12,15H2,1-2H3,(H,25,26)
InChIKeyFOKZTTXOVRWCMY-UHFFFAOYSA-N
MW413.58 g/mol
LogP6.45
Rot. Bonds8

About ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate

ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate (PubChem CID 28693110) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
PubChem CID28693110
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Nameethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)CCC1CCCCC1
InChIInChI=1S/C24H31NO3S/c1-3-17-10-13-19(14-11-17)20-16-29-23(22(20)24(27)28-4-2)25-21(26)15-12-18-8-6-5-7-9-18/h10-11,13-14,16,18H,3-9,12,15H2,1-2H3,(H,25,26)
InChIKeyFOKZTTXOVRWCMY-UHFFFAOYSA-N
XLogP6.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 56.45
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-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693094
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate (CID 28693110) is ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)CCC1CCCCC1.
What is the InChIKey of ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
The InChIKey is FOKZTTXOVRWCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-3-17-10-13-19(14-11-17)20-16-29-23(22(20)24(27)28-4-2)25-21(26)15-12-18-8-6-5-7-9-18/h10-11,13-14,16,18H,3-9,12,15H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate?
ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate has a molecular weight of 413.58 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 28693110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).