N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide

C13H11BrClNOS — CID 113274761

IUPACN-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide
SMILESO=C(NC(CBr)c1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C13H11BrClNOS/c14-8-10(9-4-2-1-3-5-9)16-13(17)11-6-7-12(15)18-11/h1-7,10H,8H2,(H,16,17)
InChIKeyPTEUMEJNPCXMJA-UHFFFAOYSA-N
MW344.66 g/mol
LogP4.27
Rot. Bonds4

About N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide

N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide (PubChem CID 113274761) has the molecular formula C13H11BrClNOS and a molecular weight of 344.66 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide
PubChem CID113274761
Molecular FormulaC13H11BrClNOS
Molecular Weight344.66 g/mol
Exact Mass342.94
IUPAC NameN-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide
SMILESO=C(NC(CBr)c1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C13H11BrClNOS/c14-8-10(9-4-2-1-3-5-9)16-13(17)11-6-7-12(15)18-11/h1-7,10H,8H2,(H,16,17)
InChIKeyPTEUMEJNPCXMJA-UHFFFAOYSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.66
LogP ≤ 54.27
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

5-chloro-N-(2-hydroxy-1-phenylethyl)thiophene-2-carboxamide
CID 63182495
3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43092663
5-bromo-N-(2-bromo-1-phenylethyl)thiophene-2-carboxamide
CID 114311057
5-chloro-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
CID 9330177
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 16503859
5-chloro-N-(1,4-dihydroxy-4-phenylbutan-2-yl)thiophene-2-carboxamide
CID 122158938
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
N-(2-hydroxy-1-phenylethyl)-5-methylthiophene-2-carboxamide
CID 63184449
5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 55169960
N-(2-bromo-1-phenylethyl)-2,4-dichlorobenzamide
CID 114311124
N-(2-bromo-1-phenylethyl)-5-chloropyridine-2-carboxamide
CID 113274731

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide (CID 113274761) is N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide is O=C(NC(CBr)c1ccccc1)c1ccc(Cl)s1.
What is the InChIKey of N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide?
The InChIKey is PTEUMEJNPCXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNOS/c14-8-10(9-4-2-1-3-5-9)16-13(17)11-6-7-12(15)18-11/h1-7,10H,8H2,(H,16,17).
What are the key properties of N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide?
N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide has a molecular weight of 344.66 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 113274761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).