2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide

C12H17Br2NO2S — CID 114177005

IUPAC2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H17Br2NO2S/c1-12(2,3)8(4-5-16)15-11(17)7-6-9(13)18-10(7)14/h6,8,16H,4-5H2,1-3H3,(H,15,17)
InChIKeyTXQFRACXSRFKQK-UHFFFAOYSA-N
MW399.15 g/mol
LogP3.80
Rot. Bonds4

About 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide

2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide (PubChem CID 114177005) has the molecular formula C12H17Br2NO2S and a molecular weight of 399.15 g/mol. Its IUPAC name is 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide
PubChem CID114177005
Molecular FormulaC12H17Br2NO2S
Molecular Weight399.15 g/mol
Exact Mass396.93
IUPAC Name2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H17Br2NO2S/c1-12(2,3)8(4-5-16)15-11(17)7-6-9(13)18-10(7)14/h6,8,16H,4-5H2,1-3H3,(H,15,17)
InChIKeyTXQFRACXSRFKQK-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dibromothiophene-3-carbonyl)amino]pentanoic acid
CID 103932811
4-bromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methoxybenzamide
CID 106350244
2,5-dibromo-N-(1-chloropropan-2-yl)thiophene-3-carboxamide
CID 107966027
2,5-dihydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106353093
2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide
CID 106357978
3-amino-2-bromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347949
5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941089
2,4-diamino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347919
N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2-iodobenzamide
CID 97339820
2-fluoro-4-hydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106353165
4-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941003
2,5-dibromo-N-(4-hydroxybutyl)thiophene-3-carboxamide
CID 107168288

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide (CID 114177005) is 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide is CC(C)(C)C(CCO)NC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide?
The InChIKey is TXQFRACXSRFKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S/c1-12(2,3)8(4-5-16)15-11(17)7-6-9(13)18-10(7)14/h6,8,16H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide?
2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide has a molecular weight of 399.15 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide is sourced from PubChem (CID 114177005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).