N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C15H18BrNOS — CID 114758545

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CCBr)CC1)C1Cc2ccccc2S1
InChIInChI=1S/C15H18BrNOS/c16-8-7-15(5-6-15)10-17-14(18)13-9-11-3-1-2-4-12(11)19-13/h1-4,13H,5-10H2,(H,17,18)
InChIKeyZQEWSBNTHNZQMZ-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.38
Rot. Bonds5

About N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 114758545) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID114758545
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(CCBr)CC1)C1Cc2ccccc2S1
InChIInChI=1S/C15H18BrNOS/c16-8-7-15(5-6-15)10-17-14(18)13-9-11-3-1-2-4-12(11)19-13/h1-4,13H,5-10H2,(H,17,18)
InChIKeyZQEWSBNTHNZQMZ-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.38
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-(2-hydroxyethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114751808
N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 115363885
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 115701247
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 119404407
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114313238
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 114758545) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCC1(CCBr)CC1)C1Cc2ccccc2S1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZQEWSBNTHNZQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c16-8-7-15(5-6-15)10-17-14(18)13-9-11-3-1-2-4-12(11)19-13/h1-4,13H,5-10H2,(H,17,18).
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 340.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114758545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).