5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide

C14H13N3O2S — CID 168521294

IUPAC5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(NC(=O)CC#N)ccc2s1
InChIInChI=1S/C14H13N3O2S/c1-17(2)14(19)12-8-9-7-10(3-4-11(9)20-12)16-13(18)5-6-15/h3-4,7-8H,5H2,1-2H3,(H,16,18)
InChIKeyMVMIXFWGHXSMRZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.46
Rot. Bonds3

About 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide

5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 168521294) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID168521294
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(NC(=O)CC#N)ccc2s1
InChIInChI=1S/C14H13N3O2S/c1-17(2)14(19)12-8-9-7-10(3-4-11(9)20-12)16-13(18)5-6-15/h3-4,7-8H,5H2,1-2H3,(H,16,18)
InChIKeyMVMIXFWGHXSMRZ-UHFFFAOYSA-N
XLogP2.46
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-5-(methylamino)-1-benzothiophene-2-carboxamide
CID 145325649
5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 168597134
N,N-diethyl-5-(prop-1-en-2-ylamino)-1-benzothiophene-2-carboxamide
CID 129236873
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 168537947
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyanoacetamide
CID 168521756
N-[4-[(2-cyanoacetyl)amino]phenyl]-N-methylbenzamide
CID 168523080
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
2-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]acetamide
CID 168520666
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 17397125

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 168521294) is 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1cc2cc(NC(=O)CC#N)ccc2s1.
What is the InChIKey of 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is MVMIXFWGHXSMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-17(2)14(19)12-8-9-7-10(3-4-11(9)20-12)16-13(18)5-6-15/h3-4,7-8H,5H2,1-2H3,(H,16,18).
What are the key properties of 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyanoacetyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 168521294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).