5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide

C21H16BrN3O2S — CID 55823120

IUPAC5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1cccc(C#Cc2ccccn2)c1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C21H16BrN3O2S/c1-25(21(27)18-10-11-19(22)28-18)14-20(26)24-17-7-4-5-15(13-17)8-9-16-6-2-3-12-23-16/h2-7,10-13H,14H2,1H3,(H,24,26)
InChIKeyMGUBFRHFJQPZSN-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.02
Rot. Bonds4

About 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide

5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide (PubChem CID 55823120) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide
PubChem CID55823120
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC Name5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1cccc(C#Cc2ccccn2)c1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C21H16BrN3O2S/c1-25(21(27)18-10-11-19(22)28-18)14-20(26)24-17-7-4-5-15(13-17)8-9-16-6-2-3-12-23-16/h2-7,10-13H,14H2,1H3,(H,24,26)
InChIKeyMGUBFRHFJQPZSN-UHFFFAOYSA-N
XLogP4.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 27794621
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4-phenoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
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5-bromo-N-[2-(4-tert-butylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
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CID 96560355
4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 18272046
2-(2,3-dihydro-1H-inden-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 55539689
N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]furan-2-carboxamide
CID 25331932
2-(4-propanoylphenoxy)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 18283760
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide (CID 55823120) is 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide is CN(CC(=O)Nc1cccc(C#Cc2ccccn2)c1)C(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide?
The InChIKey is MGUBFRHFJQPZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c1-25(21(27)18-10-11-19(22)28-18)14-20(26)24-17-7-4-5-15(13-17)8-9-16-6-2-3-12-23-16/h2-7,10-13H,14H2,1H3,(H,24,26).
What are the key properties of 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide?
5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide has a molecular weight of 454.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55823120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).