3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide

C10H13Br2NOS — CID 114316813

IUPAC3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide
SMILESCC(CCBr)CNC(=O)c1sccc1Br
InChIInChI=1S/C10H13Br2NOS/c1-7(2-4-11)6-13-10(14)9-8(12)3-5-15-9/h3,5,7H,2,4,6H2,1H3,(H,13,14)
InChIKeyBGUIMIVYPWWJQI-UHFFFAOYSA-N
MW355.10 g/mol
LogP3.66
Rot. Bonds5

About 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide

3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide (PubChem CID 114316813) has the molecular formula C10H13Br2NOS and a molecular weight of 355.10 g/mol. Its IUPAC name is 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide
PubChem CID114316813
Molecular FormulaC10H13Br2NOS
Molecular Weight355.10 g/mol
Exact Mass352.91
IUPAC Name3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide
SMILESCC(CCBr)CNC(=O)c1sccc1Br
InChIInChI=1S/C10H13Br2NOS/c1-7(2-4-11)6-13-10(14)9-8(12)3-5-15-9/h3,5,7H,2,4,6H2,1H3,(H,13,14)
InChIKeyBGUIMIVYPWWJQI-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
CID 83031856
3-bromo-N-(2,3-dimethylbutyl)thiophene-2-carboxamide
CID 64596699
3-bromo-N-[(2S)-2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 94156069
3-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
CID 55150022
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 65218001
3-bromo-N-(4-chloropentyl)thiophene-2-carboxamide
CID 106129487
3-bromo-N-(2-phenylpropyl)thiophene-2-carboxamide
CID 47220275
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
N-(2-amino-2-cyclopropylethyl)-3-bromothiophene-2-carboxamide
CID 115301004
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473902
3-ethyl-N-(4-hydroxy-2-methylbutyl)thiophene-2-carboxamide
CID 66107939

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide (CID 114316813) is 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide is CC(CCBr)CNC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide?
The InChIKey is BGUIMIVYPWWJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NOS/c1-7(2-4-11)6-13-10(14)9-8(12)3-5-15-9/h3,5,7H,2,4,6H2,1H3,(H,13,14).
What are the key properties of 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide?
3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide has a molecular weight of 355.10 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide is sourced from PubChem (CID 114316813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).