3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide

C11H16BrNOS2 — CID 4985303

IUPAC3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide
SMILESCC(C)(C)SCCNC(=O)c1sccc1Br
InChIInChI=1S/C11H16BrNOS2/c1-11(2,3)16-7-5-13-10(14)9-8(12)4-6-15-9/h4,6H,5,7H2,1-3H3,(H,13,14)
InChIKeyKXLQPSXYHPHZJR-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.77
Rot. Bonds4

About 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide

3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide (PubChem CID 4985303) has the molecular formula C11H16BrNOS2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide
PubChem CID4985303
Molecular FormulaC11H16BrNOS2
Molecular Weight322.29 g/mol
Exact Mass320.99
IUPAC Name3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide
SMILESCC(C)(C)SCCNC(=O)c1sccc1Br
InChIInChI=1S/C11H16BrNOS2/c1-11(2,3)16-7-5-13-10(14)9-8(12)4-6-15-9/h4,6H,5,7H2,1-3H3,(H,13,14)
InChIKeyKXLQPSXYHPHZJR-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide
CID 47219653
3-bromo-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63801472
1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone
CID 43654827
3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
CID 79039212
3-bromo-N-[3-oxo-3-(propylamino)propyl]thiophene-2-carboxamide
CID 47343371
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
N-(2-amino-2-ethylbutyl)-3-bromothiophene-2-carboxamide
CID 81485162
3-bromo-N-(4-chloropentyl)thiophene-2-carboxamide
CID 106129487
4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 62032969
3-bromo-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
CID 83031856
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473902

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide (CID 4985303) is 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide is CC(C)(C)SCCNC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide?
The InChIKey is KXLQPSXYHPHZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS2/c1-11(2,3)16-7-5-13-10(14)9-8(12)4-6-15-9/h4,6H,5,7H2,1-3H3,(H,13,14).
What are the key properties of 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide?
3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide has a molecular weight of 322.29 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 4985303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).