N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide

C16H18BrNOS — CID 114314247

IUPACN-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)c1csc2ccccc12
InChIInChI=1S/C16H18BrNOS/c17-11-16(8-4-1-5-9-16)18-15(19)13-10-20-14-7-3-2-6-12(13)14/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,18,19)
InChIKeyBKQIAYKFENDTFU-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.73
Rot. Bonds3

About N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide

N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide (PubChem CID 114314247) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide
PubChem CID114314247
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)c1csc2ccccc12
InChIInChI=1S/C16H18BrNOS/c17-11-16(8-4-1-5-9-16)18-15(19)13-10-20-14-7-3-2-6-12(13)14/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,18,19)
InChIKeyBKQIAYKFENDTFU-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.73
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-(hydroxymethyl)cyclopropyl]-1-benzothiophene-3-carboxamide
CID 115877819
N-[1-(bromomethyl)cyclohexyl]-2-methylsulfanylbenzamide
CID 114313986
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-benzothiophene-3-carboxamide
CID 115271314
3-bromo-N-[1-(bromomethyl)cyclopentyl]thiophene-2-carboxamide
CID 114311405
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766
N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114308191
4-bromo-N-[1-(bromomethyl)cyclobutyl]thiophene-3-carboxamide
CID 164647494
N-[1-(bromomethyl)cyclopentyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103406064
3-bromo-N-[1-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 113274839
N-[1-(bromomethyl)cyclopentyl]-2,5-dichlorobenzamide
CID 114311325
4-bromo-N-[1-(bromomethyl)cyclohexyl]-2-chlorobenzamide
CID 113275517
N-[1-(bromomethyl)cyclohexyl]quinoline-8-carboxamide
CID 114314027

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide (CID 114314247) is N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide is O=C(NC1(CBr)CCCCC1)c1csc2ccccc12.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide?
The InChIKey is BKQIAYKFENDTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c17-11-16(8-4-1-5-9-16)18-15(19)13-10-20-14-7-3-2-6-12(13)14/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,18,19).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide?
N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide has a molecular weight of 352.30 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 114314247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).