4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide

C12H14Br3NOS — CID 113276196

IUPAC4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CCCC1CBr)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H14Br3NOS/c13-5-7-2-1-3-8(7)6-16-12(17)10-4-9(14)11(15)18-10/h4,7-8H,1-3,5-6H2,(H,16,17)
InChIKeyAMNLVNBHNGXHOS-UHFFFAOYSA-N
MW460.03 g/mol
LogP4.81
Rot. Bonds4

About 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide

4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide (PubChem CID 113276196) has the molecular formula C12H14Br3NOS and a molecular weight of 460.03 g/mol. Its IUPAC name is 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
PubChem CID113276196
Molecular FormulaC12H14Br3NOS
Molecular Weight460.03 g/mol
Exact Mass456.83
IUPAC Name4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CCCC1CBr)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H14Br3NOS/c13-5-7-2-1-3-8(7)6-16-12(17)10-4-9(14)11(15)18-10/h4,7-8H,1-3,5-6H2,(H,16,17)
InChIKeyAMNLVNBHNGXHOS-UHFFFAOYSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.03
LogP ≤ 54.81
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

4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide
CID 64929121
4,5-dibromo-N-(cyclohexylmethyl)thiophene-2-carboxamide
CID 78906806
N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114317527
N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114317282
4,5-dibromo-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 25402358
4,5-dibromo-N-(piperidin-2-ylmethyl)thiophene-2-carboxamide
CID 80537490
5-bromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]-4-methylthiophene-2-carboxamide
CID 79990416
4-bromo-N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276202
4,5-dibromo-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide
CID 103860399
4,5-dibromo-N-(2-cyclopropylethyl)thiophene-2-carboxamide
CID 79036871
N-(2-amino-2-oxoethyl)-4,5-dibromothiophene-2-carboxamide
CID 60668533
4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide
CID 115306468

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide (CID 113276196) is 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide is O=C(NCC1CCCC1CBr)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide?
The InChIKey is AMNLVNBHNGXHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br3NOS/c13-5-7-2-1-3-8(7)6-16-12(17)10-4-9(14)11(15)18-10/h4,7-8H,1-3,5-6H2,(H,16,17).
What are the key properties of 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide?
4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide has a molecular weight of 460.03 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 113276196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).