5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide

C17H20BrNOS — CID 63524050

IUPAC5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
SMILESCC(C)(C)CC(NC(=O)c1csc(Br)c1)c1ccccc1
InChIInChI=1S/C17H20BrNOS/c1-17(2,3)10-14(12-7-5-4-6-8-12)19-16(20)13-9-15(18)21-11-13/h4-9,11,14H,10H2,1-3H3,(H,19,20)
InChIKeyYZMDCYKVXPHDNQ-UHFFFAOYSA-N
MW366.32 g/mol
LogP5.42
Rot. Bonds4

About 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide

5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide (PubChem CID 63524050) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
PubChem CID63524050
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
SMILESCC(C)(C)CC(NC(=O)c1csc(Br)c1)c1ccccc1
InChIInChI=1S/C17H20BrNOS/c1-17(2,3)10-14(12-7-5-4-6-8-12)19-16(20)13-9-15(18)21-11-13/h4-9,11,14H,10H2,1-3H3,(H,19,20)
InChIKeyYZMDCYKVXPHDNQ-UHFFFAOYSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
CID 95026928
5-bromo-N-(2,2-dimethyl-1-phenylpropyl)thiophene-3-carboxamide
CID 63523884
4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 63524049
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]benzamide
CID 166453469
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217
5-bromo-N-[1-(4-tert-butylphenyl)ethyl]thiophene-3-carboxamide
CID 63523702
2-amino-5-[[(1S)-3,3-dimethyl-1-phenylbutyl]carbamoyl]benzenecarboximidoyl iodide
CID 134567392
4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 120686328
5-bromo-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]thiophene-3-carboxamide
CID 63524941
5-bromo-N-(4-bromobutan-2-yl)thiophene-3-carboxamide
CID 107966213
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 43354005
N-[(2S)-1-aminopropan-2-yl]-5-bromothiophene-3-carboxamide
CID 120505953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide (CID 63524050) is 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide is CC(C)(C)CC(NC(=O)c1csc(Br)c1)c1ccccc1.
What is the InChIKey of 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide?
The InChIKey is YZMDCYKVXPHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-17(2,3)10-14(12-7-5-4-6-8-12)19-16(20)13-9-15(18)21-11-13/h4-9,11,14H,10H2,1-3H3,(H,19,20).
What are the key properties of 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide?
5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide has a molecular weight of 366.32 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide is sourced from PubChem (CID 63524050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).