N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide

C13H14BrNO2S — CID 114155290

IUPACN-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCOCC(CBr)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H14BrNO2S/c1-17-8-10(7-14)15-13(16)12-6-9-4-2-3-5-11(9)18-12/h2-6,10H,7-8H2,1H3,(H,15,16)
InChIKeyYOSQUADGSMUDFO-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.04
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide

N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 114155290) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID114155290
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCOCC(CBr)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H14BrNO2S/c1-17-8-10(7-14)15-13(16)12-6-9-4-2-3-5-11(9)18-12/h2-6,10H,7-8H2,1H3,(H,15,16)
InChIKeyYOSQUADGSMUDFO-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 114177755
N-(1-aminohexan-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119665559
methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
CID 103879191
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054
N-(1-bromo-3-methoxypropan-2-yl)-2,6-dihydroxybenzamide
CID 106184915
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335
4-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 103850889

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide (CID 114155290) is N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide is COCC(CBr)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is YOSQUADGSMUDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c1-17-8-10(7-14)15-13(16)12-6-9-4-2-3-5-11(9)18-12/h2-6,10H,7-8H2,1H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide?
N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 328.23 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114155290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).