N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H22BrNOS — CID 114314246

IUPACN-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H22BrNOS/c17-11-16(8-4-1-5-9-16)18-15(19)14-10-12-6-2-3-7-13(12)20-14/h10H,1-9,11H2,(H,18,19)
InChIKeyFOQFGNZZBSVJDK-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.45
Rot. Bonds3

About N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 114314246) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID114314246
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H22BrNOS/c17-11-16(8-4-1-5-9-16)18-15(19)14-10-12-6-2-3-7-13(12)20-14/h10H,1-9,11H2,(H,18,19)
InChIKeyFOQFGNZZBSVJDK-UHFFFAOYSA-N
XLogP4.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.45
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)cyclobutyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115877894
N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114314669
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115456439
2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid
CID 119214606
N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 61120338
N-[(1-aminocyclohexyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119404697
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62525954
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115364958
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47439040
N-[[1-(azetidin-1-ylmethyl)cyclopentyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 155770317

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 114314246) is N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NC1(CBr)CCCCC1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is FOQFGNZZBSVJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c17-11-16(8-4-1-5-9-16)18-15(19)14-10-12-6-2-3-7-13(12)20-14/h10H,1-9,11H2,(H,18,19).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 4.45, 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]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114314246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).