3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide

C14H12BrN3OS — CID 61112822

IUPAC3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
SMILESCc1sc(NC(=O)c2ccc(Br)c(N)c2)c(C#N)c1C
InChIInChI=1S/C14H12BrN3OS/c1-7-8(2)20-14(10(7)6-16)18-13(19)9-3-4-11(15)12(17)5-9/h3-5H,17H2,1-2H3,(H,18,19)
InChIKeyUFJKGBUSDWRDCP-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.83
Rot. Bonds2

About 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide

3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide (PubChem CID 61112822) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
PubChem CID61112822
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
SMILESCc1sc(NC(=O)c2ccc(Br)c(N)c2)c(C#N)c1C
InChIInChI=1S/C14H12BrN3OS/c1-7-8(2)20-14(10(7)6-16)18-13(19)9-3-4-11(15)12(17)5-9/h3-5H,17H2,1-2H3,(H,18,19)
InChIKeyUFJKGBUSDWRDCP-UHFFFAOYSA-N
XLogP3.83
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 102850904
4-amino-3,5-dichloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 82812379
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,4-diethoxybenzamide
CID 43981375
4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide
CID 22830462
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108797926
3-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide
CID 60778062
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-fluoro-2-methylbenzamide
CID 115745600
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-ethoxybenzamide
CID 2970676
N-(3-cyano-4,5-dimethylthiophen-2-yl)-1H-indazole-6-carboxamide
CID 62905439
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3H-benzimidazole-5-carboxamide
CID 60630447
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide (CID 61112822) is 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide is Cc1sc(NC(=O)c2ccc(Br)c(N)c2)c(C#N)c1C.
What is the InChIKey of 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide?
The InChIKey is UFJKGBUSDWRDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-7-8(2)20-14(10(7)6-16)18-13(19)9-3-4-11(15)12(17)5-9/h3-5H,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide?
3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide has a molecular weight of 350.24 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide is sourced from PubChem (CID 61112822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).