N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C15H20BrNOS — CID 102873252

IUPACN-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESO=C(C1CCCc2sccc21)N(CCBr)C1CCC1
InChIInChI=1S/C15H20BrNOS/c16-8-9-17(11-3-1-4-11)15(18)13-5-2-6-14-12(13)7-10-19-14/h7,10-11,13H,1-6,8-9H2
InChIKeyKMUWSIXBMGVXMQ-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.94
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 102873252) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID102873252
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESO=C(C1CCCc2sccc21)N(CCBr)C1CCC1
InChIInChI=1S/C15H20BrNOS/c16-8-9-17(11-3-1-4-11)15(18)13-5-2-6-14-12(13)7-10-19-14/h7,10-11,13H,1-6,8-9H2
InChIKeyKMUWSIXBMGVXMQ-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.94
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-cyclobutyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 102873281
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
CID 107434042
N-(5-hydroxypentyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 107202233
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 113476112
N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114208823
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
CID 105106892
(2-methylcyclopentyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 107179387
N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114314119

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 102873252) is N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is O=C(C1CCCc2sccc21)N(CCBr)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is KMUWSIXBMGVXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c16-8-9-17(11-3-1-4-11)15(18)13-5-2-6-14-12(13)7-10-19-14/h7,10-11,13H,1-6,8-9H2.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 342.30 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 102873252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).