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

C15H13BrN2OS — CID 102850904

IUPAC4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
SMILESCc1sc(NC(=O)c2ccc(CBr)cc2)c(C#N)c1C
InChIInChI=1S/C15H13BrN2OS/c1-9-10(2)20-15(13(9)8-17)18-14(19)12-5-3-11(7-16)4-6-12/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyHAUNOIOTQNSBJX-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.38
Rot. Bonds3

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

4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide (PubChem CID 102850904) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
PubChem CID102850904
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
SMILESCc1sc(NC(=O)c2ccc(CBr)cc2)c(C#N)c1C
InChIInChI=1S/C15H13BrN2OS/c1-9-10(2)20-15(13(9)8-17)18-14(19)12-5-3-11(7-16)4-6-12/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyHAUNOIOTQNSBJX-UHFFFAOYSA-N
XLogP4.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 61112822
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,4-diethoxybenzamide
CID 43981375
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-ethoxybenzamide
CID 2970676
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
4-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzamide
CID 3294417
3-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide
CID 60778062
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-propan-2-ylphenyl)propanamide
CID 19590846
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23351902

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide (CID 102850904) is 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide is Cc1sc(NC(=O)c2ccc(CBr)cc2)c(C#N)c1C.
What is the InChIKey of 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide?
The InChIKey is HAUNOIOTQNSBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-9-10(2)20-15(13(9)8-17)18-14(19)12-5-3-11(7-16)4-6-12/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide?
4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide has a molecular weight of 349.25 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide is sourced from PubChem (CID 102850904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).