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

C16H13FN2O3S — CID 2672014

IUPACethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C#N)c1C
InChIInChI=1S/C16H13FN2O3S/c1-3-22-16(21)13-9(2)12(8-18)15(23-13)19-14(20)10-4-6-11(17)7-5-10/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyDTUPDGVTUIQETI-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.50
Rot. Bonds4

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

ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 2672014) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID2672014
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Nameethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C#N)c1C
InChIInChI=1S/C16H13FN2O3S/c1-3-22-16(21)13-9(2)12(8-18)15(23-13)19-14(20)10-4-6-11(17)7-5-10/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyDTUPDGVTUIQETI-UHFFFAOYSA-N
XLogP3.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate
CID 55502906
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 41006259
ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1496173
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate
CID 55336883

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 2672014) is ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is DTUPDGVTUIQETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-3-22-16(21)13-9(2)12(8-18)15(23-13)19-14(20)10-4-6-11(17)7-5-10/h4-7H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2672014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).