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

C16H13FN2O3S — CID 716236

IUPACethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2F)c(C#N)c1C
InChIInChI=1S/C16H13FN2O3S/c1-3-22-16(21)13-9(2)11(8-18)15(23-13)19-14(20)10-6-4-5-7-12(10)17/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyBNFANLLLKREMQD-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.50
Rot. Bonds4

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

ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 716236) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID716236
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Nameethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2F)c(C#N)c1C
InChIInChI=1S/C16H13FN2O3S/c1-3-22-16(21)13-9(2)11(8-18)15(23-13)19-14(20)10-6-4-5-7-12(10)17/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyBNFANLLLKREMQD-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 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
Methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 2971587
Ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate
CID 903550
N-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-2-phenylacetamide
CID 911747
Methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate
CID 2819871
Ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 978583
Ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714559
Ethyl 4-cyano-3-methyl-5-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 731724
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
4-Fluoro-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 734299
Methyl 4-ethyl-2-{[(4-fluorophenyl)carbonyl]amino}-5-methylthiophene-3-carboxylate
CID 868829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 716236) is ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccccc2F)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is BNFANLLLKREMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-3-22-16(21)13-9(2)11(8-18)15(23-13)19-14(20)10-6-4-5-7-12(10)17/h4-7H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(2-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-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 716236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).