N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide

C14H18BrNOS — CID 80661402

IUPACN-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCCCN(CCBr)C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C14H18BrNOS/c1-2-8-16(9-7-15)14(17)13-10-11-5-3-4-6-12(11)18-13/h3-6,13H,2,7-10H2,1H3
InChIKeyXGVFBEAZLOUKPM-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.34
Rot. Bonds5

About N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 80661402) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID80661402
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC NameN-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCCCN(CCBr)C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C14H18BrNOS/c1-2-8-16(9-7-15)14(17)13-10-11-5-3-4-6-12(11)18-13/h3-6,13H,2,7-10H2,1H3
InChIKeyXGVFBEAZLOUKPM-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 107492609
N-ethyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79700880
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 112723313
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
(2S)-N-cyclobutyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 99778566
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51314657
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 130171276
1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one
CID 130171272
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214789
N-(2-bromoethyl)-N-butyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 80659567
2,3-dihydro-1-benzothiophene-2-carboxylate
CID 74756271
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114758545

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 80661402) is N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide is CCCN(CCBr)C(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is XGVFBEAZLOUKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c1-2-8-16(9-7-15)14(17)13-10-11-5-3-4-6-12(11)18-13/h3-6,13H,2,7-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 328.28 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 80661402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).