3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide

C12H15BrClNOS — CID 114306746

IUPAC3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CCCC1CCl)c1sccc1Br
InChIInChI=1S/C12H15BrClNOS/c13-10-4-5-17-11(10)12(16)15-7-9-3-1-2-8(9)6-14/h4-5,8-9H,1-3,6-7H2,(H,15,16)
InChIKeyOADAIWDFXSJQGB-UHFFFAOYSA-N
MW336.68 g/mol
LogP3.90
Rot. Bonds4

About 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide

3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide (PubChem CID 114306746) has the molecular formula C12H15BrClNOS and a molecular weight of 336.68 g/mol. Its IUPAC name is 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide
PubChem CID114306746
Molecular FormulaC12H15BrClNOS
Molecular Weight336.68 g/mol
Exact Mass334.97
IUPAC Name3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CCCC1CCl)c1sccc1Br
InChIInChI=1S/C12H15BrClNOS/c13-10-4-5-17-11(10)12(16)15-7-9-3-1-2-8(9)6-14/h4-5,8-9H,1-3,6-7H2,(H,15,16)
InChIKeyOADAIWDFXSJQGB-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 53.90
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

3-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride
CID 120945311
N-[(2-bromocyclopentyl)methyl]-3-chlorothiophene-2-carboxamide
CID 114313867
5-chloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 114306808
3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
CID 124569559
3-bromo-N-(2-cyclopentyl-2-hydroxyethyl)thiophene-2-carboxamide
CID 111426282
3-bromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119620416
N-(2-amino-2-cyclopropylethyl)-3-bromothiophene-2-carboxamide
CID 115301004
2,5-dichloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-3-carboxamide
CID 107966085
3-bromo-N,N-dicyclopentylthiophene-2-carboxamide
CID 60619670
N-[[2-(chloromethyl)cyclopentyl]methyl]-2-(4-chlorophenyl)acetamide
CID 113273831
3-[(3-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63802421
N-[(2-chlorocyclohexyl)methyl]-3-methoxythiophene-2-carboxamide
CID 113272650

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide (CID 114306746) is 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide is O=C(NCC1CCCC1CCl)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide?
The InChIKey is OADAIWDFXSJQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNOS/c13-10-4-5-17-11(10)12(16)15-7-9-3-1-2-8(9)6-14/h4-5,8-9H,1-3,6-7H2,(H,15,16).
What are the key properties of 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide?
3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide has a molecular weight of 336.68 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 114306746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).