N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide

C12H14BrCl2NOS — CID 107966231

IUPACN-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide
SMILESO=C(NC1CCCCCC1Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H14BrCl2NOS/c13-8-4-2-1-3-5-9(8)16-12(17)7-6-10(14)18-11(7)15/h6,8-9H,1-5H2,(H,16,17)
InChIKeyUNCSGNZMCRGWFK-UHFFFAOYSA-N
MW371.13 g/mol
LogP4.88
Rot. Bonds2

About N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide

N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide (PubChem CID 107966231) has the molecular formula C12H14BrCl2NOS and a molecular weight of 371.13 g/mol. Its IUPAC name is N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide
PubChem CID107966231
Molecular FormulaC12H14BrCl2NOS
Molecular Weight371.13 g/mol
Exact Mass368.94
IUPAC NameN-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide
SMILESO=C(NC1CCCCCC1Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H14BrCl2NOS/c13-8-4-2-1-3-5-9(8)16-12(17)7-6-10(14)18-11(7)15/h6,8-9H,1-5H2,(H,16,17)
InChIKeyUNCSGNZMCRGWFK-UHFFFAOYSA-N
XLogP4.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 54.88
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

2-[(2,5-dichlorothiophene-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103790685
N-[2-(bromomethyl)cyclopentyl]-2,5-dichlorothiophene-3-carboxamide
CID 106366353
2,5-dichloro-N-(2-methylpiperidin-3-yl)thiophene-3-carboxamide
CID 106813442
N-[(2-bromocyclohexyl)methyl]-2,5-dichlorothiophene-3-carboxamide
CID 107966136
N-(2-bromocycloheptyl)-3,5-dihydroxybenzamide
CID 107706124
5-bromo-N-(2-bromocycloheptyl)-2-methylbenzamide
CID 113395138
4-bromo-N-(2-bromocycloheptyl)-2-methylbenzamide
CID 113395123
N-(2-bromocyclohexyl)-2,6-dichlorobenzamide
CID 113275038
N-(4-aminocyclohexyl)-2,5-dichlorothiophene-3-carboxamide;hydrochloride
CID 119476389
2,5-dichloro-N-piperidin-4-ylthiophene-3-carboxamide;hydrochloride
CID 119387750
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,5-dichlorothiophene-3-carboxamide
CID 103805907
4-bromo-N-(2-bromocyclohexyl)-2-methylbenzamide
CID 113275078

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide?
The IUPAC name of N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide (CID 107966231) is N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide.
What is the SMILES notation for N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide?
The canonical SMILES for N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide is O=C(NC1CCCCCC1Br)c1cc(Cl)sc1Cl.
What is the InChIKey of N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide?
The InChIKey is UNCSGNZMCRGWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NOS/c13-8-4-2-1-3-5-9(8)16-12(17)7-6-10(14)18-11(7)15/h6,8-9H,1-5H2,(H,16,17).
What are the key properties of N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide?
N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide has a molecular weight of 371.13 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocycloheptyl)-2,5-dichlorothiophene-3-carboxamide is sourced from PubChem (CID 107966231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).