ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

C21H23FN2O4S — CID 4128602

IUPACethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)NC2CCCC2)c1C
InChIInChI=1S/C21H23FN2O4S/c1-3-28-21(27)16-12(2)17(19(26)23-15-6-4-5-7-15)29-20(16)24-18(25)13-8-10-14(22)11-9-13/h8-11,15H,3-7H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyOJDNECKEHJEUIQ-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.30
Rot. Bonds6

About ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 4128602) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID4128602
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Nameethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)NC2CCCC2)c1C
InChIInChI=1S/C21H23FN2O4S/c1-3-28-21(27)16-12(2)17(19(26)23-15-6-4-5-7-15)29-20(16)24-18(25)13-8-10-14(22)11-9-13/h8-11,15H,3-7H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyOJDNECKEHJEUIQ-UHFFFAOYSA-N
XLogP4.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(cyclohexylcarbamoyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1131009
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2167844
ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4030518
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 2254211
ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1496173
ethyl 2-[(3-fluoro-4-methylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102583
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 4128602) is ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)NC2CCCC2)c1C.
What is the InChIKey of ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is OJDNECKEHJEUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-3-28-21(27)16-12(2)17(19(26)23-15-6-4-5-7-15)29-20(16)24-18(25)13-8-10-14(22)11-9-13/h8-11,15H,3-7H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4128602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).