3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide

C11H15BrClNOS — CID 106354869

IUPAC3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide
SMILESCC(C)C(CCCl)NC(=O)c1sccc1Br
InChIInChI=1S/C11H15BrClNOS/c1-7(2)9(3-5-13)14-11(15)10-8(12)4-6-16-10/h4,6-7,9H,3,5H2,1-2H3,(H,14,15)
InChIKeyXXFCZJSOKXSGMB-UHFFFAOYSA-N
MW324.67 g/mol
LogP3.89
Rot. Bonds5

About 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide

3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide (PubChem CID 106354869) has the molecular formula C11H15BrClNOS and a molecular weight of 324.67 g/mol. Its IUPAC name is 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide
PubChem CID106354869
Molecular FormulaC11H15BrClNOS
Molecular Weight324.67 g/mol
Exact Mass322.97
IUPAC Name3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide
SMILESCC(C)C(CCCl)NC(=O)c1sccc1Br
InChIInChI=1S/C11H15BrClNOS/c1-7(2)9(3-5-13)14-11(15)10-8(12)4-6-16-10/h4,6-7,9H,3,5H2,1-2H3,(H,14,15)
InChIKeyXXFCZJSOKXSGMB-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.67
LogP ≤ 53.89
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

N-(1-bromo-4-methylpentan-3-yl)-3-methylthiophene-2-carboxamide
CID 106355164
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942
N-(1-bromo-3-methylbutan-2-yl)-3-chlorothiophene-2-carboxamide
CID 114316213
3-bromo-N-(2,3-dimethylbutyl)thiophene-2-carboxamide
CID 64596699
3-bromo-N-[(2S,4R)-4-methylhexan-2-yl]thiophene-2-carboxamide
CID 97053966
3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide
CID 97053965
3-chloro-N-(1-hydroxy-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 80642584
3-bromo-N-[1-(4-methylphenyl)ethyl]thiophene-2-carboxamide
CID 47234202
3-bromo-N-hydroxythiophene-2-carboxamide;hydrochloride
CID 88521756
3-bromo-N-(4-chloropentyl)thiophene-2-carboxamide
CID 106129487
3-bromo-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
CID 83031856
N-(1-aminobutan-2-yl)-3-bromothiophene-2-carboxamide
CID 65193512

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide (CID 106354869) is 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide is CC(C)C(CCCl)NC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide?
The InChIKey is XXFCZJSOKXSGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNOS/c1-7(2)9(3-5-13)14-11(15)10-8(12)4-6-16-10/h4,6-7,9H,3,5H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide?
3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide has a molecular weight of 324.67 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 106354869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).