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

C16H22BrNOS — CID 80671289

IUPACN-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)C1CSc2ccccc21
InChIInChI=1S/C16H22BrNOS/c1-3-12(4-2)18(10-9-17)16(19)14-11-20-15-8-6-5-7-13(14)15/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyLZOUIARPBAZEGC-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.29
Rot. Bonds6

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

N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 80671289) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID80671289
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC NameN-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)C1CSc2ccccc21
InChIInChI=1S/C16H22BrNOS/c1-3-12(4-2)18(10-9-17)16(19)14-11-20-15-8-6-5-7-13(14)15/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyLZOUIARPBAZEGC-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.29
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-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine
CID 80691843
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214145
N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113496387
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212255
N-(1-aminopropan-2-yl)-N-methyl-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119584220
N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114307545
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
CID 79213652
3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 79212775
N-butyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212256
N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212817
1-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
N-(3-amino-2,2-dimethylpropyl)-N-propyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79663417

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 80671289) is N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide is CCC(CC)N(CCBr)C(=O)C1CSc2ccccc21.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is LZOUIARPBAZEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-3-12(4-2)18(10-9-17)16(19)14-11-20-15-8-6-5-7-13(14)15/h5-8,12,14H,3-4,9-11H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 80671289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).