N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C16H22BrNOS — CID 114314669

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCC1CCCC(CBr)(NC(=O)c2cc3c(s2)CCC3)C1
InChIInChI=1S/C16H22BrNOS/c1-11-4-3-7-16(9-11,10-17)18-15(19)14-8-12-5-2-6-13(12)20-14/h8,11H,2-7,9-10H2,1H3,(H,18,19)
InChIKeyCZZJEBRFTLYOAZ-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.31
Rot. Bonds3

About N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 114314669) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID114314669
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCC1CCCC(CBr)(NC(=O)c2cc3c(s2)CCC3)C1
InChIInChI=1S/C16H22BrNOS/c1-11-4-3-7-16(9-11,10-17)18-15(19)14-8-12-5-2-6-13(12)20-14/h8,11H,2-7,9-10H2,1H3,(H,18,19)
InChIKeyCZZJEBRFTLYOAZ-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114314246
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62525954
N-[1-(bromomethyl)-3-methylcyclohexyl]thiophene-2-carboxamide
CID 114314592
N-[1-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115877894
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
CID 113275678
N-[1-(aminomethyl)cyclopentyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119565437
N-(3,3-dimethylcyclopentyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 115881776
2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid
CID 79844441
N-(1-bromopropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114310501
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
CID 114314594
N-(4-bromobutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 83180207
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
CID 114314843

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 114314669) is N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is CC1CCCC(CBr)(NC(=O)c2cc3c(s2)CCC3)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is CZZJEBRFTLYOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-11-4-3-7-16(9-11,10-17)18-15(19)14-8-12-5-2-6-13(12)20-14/h8,11H,2-7,9-10H2,1H3,(H,18,19).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 114314669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).