ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C21H21ClN2O3S — CID 43981388

IUPACethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(C#N)c1C
InChIInChI=1S/C21H21ClN2O3S/c1-3-27-19(25)17-13(2)16(12-23)18(28-17)24-20(26)21(10-4-5-11-21)14-6-8-15(22)9-7-14/h6-9H,3-5,10-11H2,1-2H3,(H,24,26)
InChIKeyTTWUOTDDILDXTF-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.21
Rot. Bonds5

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

ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 43981388) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID43981388
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Nameethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(C#N)c1C
InChIInChI=1S/C21H21ClN2O3S/c1-3-27-19(25)17-13(2)16(12-23)18(28-17)24-20(26)21(10-4-5-11-21)14-6-8-15(22)9-7-14/h6-9H,3-5,10-11H2,1-2H3,(H,24,26)
InChIKeyTTWUOTDDILDXTF-UHFFFAOYSA-N
XLogP5.21
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 43981388) is ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(C#N)c1C.
What is the InChIKey of ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is TTWUOTDDILDXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-3-27-19(25)17-13(2)16(12-23)18(28-17)24-20(26)21(10-4-5-11-21)14-6-8-15(22)9-7-14/h6-9H,3-5,10-11H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 416.93 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 43981388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).