ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

C16H12ClFN2O3S — CID 43981392

IUPACethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2c(F)cccc2Cl)c(C#N)c1C
InChIInChI=1S/C16H12ClFN2O3S/c1-3-23-16(22)13-8(2)9(7-19)15(24-13)20-14(21)12-10(17)5-4-6-11(12)18/h4-6H,3H2,1-2H3,(H,20,21)
InChIKeyQLTDKRPHFFQWFK-UHFFFAOYSA-N
MW366.80 g/mol
LogP4.15
Rot. Bonds4

About ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 43981392) has the molecular formula C16H12ClFN2O3S and a molecular weight of 366.80 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID43981392
Molecular FormulaC16H12ClFN2O3S
Molecular Weight366.80 g/mol
Exact Mass366.02
IUPAC Nameethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2c(F)cccc2Cl)c(C#N)c1C
InChIInChI=1S/C16H12ClFN2O3S/c1-3-23-16(22)13-8(2)9(7-19)15(24-13)20-14(21)12-10(17)5-4-6-11(12)18/h4-6H,3H2,1-2H3,(H,20,21)
InChIKeyQLTDKRPHFFQWFK-UHFFFAOYSA-N
XLogP4.15
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(4-chlorobenzamido)-4-ethyl-5-methylthiophene-3-carboxylate
CID 897320
Ethyl 4-(aminocarbonyl)-5-[(2-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
CID 1011075
Methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
CID 1247360
Ethyl 4-cyano-3-methyl-5-(2-methylbenzamido)thiophene-2-carboxylate
CID 903392
Methyl 2-[(2-chlorobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 803403
Isopropyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
CID 903750
Ethyl 4-carbamoyl-5-[(4-chlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1008591
Ethyl 5-(4-(tert-butyl)benzamido)-4-cyano-3-methylthiophene-2-carboxylate
CID 1219746
Methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2738235
Ethyl 2-(2,5-dichlorobenzamido)-4,5-dimethylthiophene-3-carboxylate
CID 1219898
Ethyl 4-(4-chlorophenyl)-5-methyl-2-[(trifluoroacetyl)amino]thiophene-3-carboxylate
CID 1009192
5-(2-Chloro-4-fluorobenzamido)-3-methylthiophene-2-carboxylic acid
CID 16772417

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 43981392) is ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2c(F)cccc2Cl)c(C#N)c1C.
What is the InChIKey of ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is QLTDKRPHFFQWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O3S/c1-3-23-16(22)13-8(2)9(7-19)15(24-13)20-14(21)12-10(17)5-4-6-11(12)18/h4-6H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 366.80 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 43981392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).