4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide

C9H8Br2N2OS — CID 78909595

IUPAC4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide
SMILESCN(CCC#N)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H8Br2N2OS/c1-13(4-2-3-12)9(14)7-5-6(10)8(11)15-7/h5H,2,4H2,1H3
InChIKeyVELNQOVLEJPVSA-UHFFFAOYSA-N
MW352.05 g/mol
LogP3.26
Rot. Bonds3

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

4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide (PubChem CID 78909595) has the molecular formula C9H8Br2N2OS and a molecular weight of 352.05 g/mol. Its IUPAC name is 4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide
PubChem CID78909595
Molecular FormulaC9H8Br2N2OS
Molecular Weight352.05 g/mol
Exact Mass349.87
IUPAC Name4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide
SMILESCN(CCC#N)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H8Br2N2OS/c1-13(4-2-3-12)9(14)7-5-6(10)8(11)15-7/h5H,2,4H2,1H3
InChIKeyVELNQOVLEJPVSA-UHFFFAOYSA-N
XLogP3.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.05
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminopropyl)-4,5-dibromo-N-methylthiophene-2-carboxamide
CID 81483467
4,5-dibromo-N-methyl-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 80537078
4,5-dibromo-N,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 112723253
4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 55488066
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
CID 80977004
4,5-dibromo-N-[(2-bromophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 78906851
4,5-dibromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
CID 78929380
N-(2-cyanoethyl)-3,5-dihydroxy-N-methylbenzamide
CID 103892231
4,5-dibromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 40727971
2-bromo-N-(2-cyanoethyl)-6-fluoro-N-methylbenzamide
CID 115678772
4,5-dibromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide
CID 47402715

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide (CID 78909595) is 4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide is CN(CCC#N)C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide?
The InChIKey is VELNQOVLEJPVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2N2OS/c1-13(4-2-3-12)9(14)7-5-6(10)8(11)15-7/h5H,2,4H2,1H3.
What are the key properties of 4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide?
4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide has a molecular weight of 352.05 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(2-cyanoethyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 78909595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).