4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide

C16H14Br2N2O2S — CID 55488066

IUPAC4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C16H14Br2N2O2S/c1-2-22-12-6-4-11(5-7-12)20(9-3-8-19)16(21)14-10-13(17)15(18)23-14/h4-7,10H,2-3,9H2,1H3
InChIKeyXNYJEGTYIYPPRC-UHFFFAOYSA-N
MW458.18 g/mol
LogP5.23
Rot. Bonds6

About 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide

4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide (PubChem CID 55488066) has the molecular formula C16H14Br2N2O2S and a molecular weight of 458.18 g/mol. Its IUPAC name is 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
PubChem CID55488066
Molecular FormulaC16H14Br2N2O2S
Molecular Weight458.18 g/mol
Exact Mass455.91
IUPAC Name4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C16H14Br2N2O2S/c1-2-22-12-6-4-11(5-7-12)20(9-3-8-19)16(21)14-10-13(17)15(18)23-14/h4-7,10H,2-3,9H2,1H3
InChIKeyXNYJEGTYIYPPRC-UHFFFAOYSA-N
XLogP5.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.18
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide
CID 78909595
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55377904
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 56534565
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
N-(2-cyanoethyl)-5-(diethylsulfamoyl)-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 55378041
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-5-(ethylsulfamoyl)-2-methylbenzamide
CID 56534399
N-(2-cyanoethyl)-3-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)propanamide
CID 56534475
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-(N-ethyl-4-fluoroanilino)acetamide
CID 55446331
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(4-propan-2-ylphenoxy)propanamide
CID 56572588
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methoxy]benzamide
CID 56572846
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794
6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide
CID 56572711

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide (CID 55488066) is 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide is CCOc1ccc(N(CCC#N)C(=O)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide?
The InChIKey is XNYJEGTYIYPPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O2S/c1-2-22-12-6-4-11(5-7-12)20(9-3-8-19)16(21)14-10-13(17)15(18)23-14/h4-7,10H,2-3,9H2,1H3.
What are the key properties of 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide?
4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide has a molecular weight of 458.18 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 55488066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).