ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate

C22H24Cl2N2O4S — CID 4030518

IUPACethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C22H24Cl2N2O4S/c1-3-30-22(29)17-12(2)18(20(28)25-14-7-5-4-6-8-14)31-21(17)26-19(27)15-10-9-13(23)11-16(15)24/h9-11,14H,3-8H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyJADVNYREAUHNIP-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.85
Rot. Bonds6

About ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 4030518) has the molecular formula C22H24Cl2N2O4S and a molecular weight of 483.42 g/mol. Its IUPAC name is ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID4030518
Molecular FormulaC22H24Cl2N2O4S
Molecular Weight483.42 g/mol
Exact Mass482.08
IUPAC Nameethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C22H24Cl2N2O4S/c1-3-30-22(29)17-12(2)18(20(28)25-14-7-5-4-6-8-14)31-21(17)26-19(27)15-10-9-13(23)11-16(15)24/h9-11,14H,3-8H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyJADVNYREAUHNIP-UHFFFAOYSA-N
XLogP5.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1219793
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2167844
ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4128602
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
ethyl 5-[(2,4-dichlorobenzoyl)amino]-4-[(3,4-dimethylphenyl)carbamoyl]-3-methylthiophene-2-carboxylate
CID 126118940
2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694408
ethyl 5-acetyl-2-[(2-chloro-4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 6465136
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3141707
methyl 5-(cyclohexylcarbamoyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1131009
ethyl 2-(cyclohexylcarbamoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4681804
methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130815

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 4030518) is ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)NC2CCCCC2)c1C.
What is the InChIKey of ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is JADVNYREAUHNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4S/c1-3-30-22(29)17-12(2)18(20(28)25-14-7-5-4-6-8-14)31-21(17)26-19(27)15-10-9-13(23)11-16(15)24/h9-11,14H,3-8H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 483.42 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4030518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).