ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate

C26H26ClNO3S — CID 46094994

IUPACethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C26H26ClNO3S/c1-2-31-24(29)22-17-21(16-18-8-4-3-5-9-18)32-23(22)28-25(30)26(14-6-7-15-26)19-10-12-20(27)13-11-19/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H,28,30)
InChIKeyVPIARPYUXOMVCO-UHFFFAOYSA-N
MW468.02 g/mol
LogP6.62
Rot. Bonds7

About ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate (PubChem CID 46094994) has the molecular formula C26H26ClNO3S and a molecular weight of 468.02 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate
PubChem CID46094994
Molecular FormulaC26H26ClNO3S
Molecular Weight468.02 g/mol
Exact Mass467.13
IUPAC Nameethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C26H26ClNO3S/c1-2-31-24(29)22-17-21(16-18-8-4-3-5-9-18)32-23(22)28-25(30)26(14-6-7-15-26)19-10-12-20(27)13-11-19/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H,28,30)
InChIKeyVPIARPYUXOMVCO-UHFFFAOYSA-N
XLogP6.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-benzyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 46094993
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 43981388
ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
CID 46094725
ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 8587247
ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525290
methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate
CID 2167894
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate (CID 46094994) is ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate?
The InChIKey is VPIARPYUXOMVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3S/c1-2-31-24(29)22-17-21(16-18-8-4-3-5-9-18)32-23(22)28-25(30)26(14-6-7-15-26)19-10-12-20(27)13-11-19/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H,28,30).
What are the key properties of ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate has a molecular weight of 468.02 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 46094994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).