N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide

C11H13BrClNO2S — CID 106304812

IUPACN-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)c1sccc1Cl
InChIInChI=1S/C11H13BrClNO2S/c12-7-11(2-4-16-5-3-11)14-10(15)9-8(13)1-6-17-9/h1,6H,2-5,7H2,(H,14,15)
InChIKeyJLQUWGVHTLEIOD-UHFFFAOYSA-N
MW338.65 g/mol
LogP3.08
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide (PubChem CID 106304812) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide
PubChem CID106304812
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)c1sccc1Cl
InChIInChI=1S/C11H13BrClNO2S/c12-7-11(2-4-16-5-3-11)14-10(15)9-8(13)1-6-17-9/h1,6H,2-5,7H2,(H,14,15)
InChIKeyJLQUWGVHTLEIOD-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300923
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-5-chlorothiophene-2-carboxamide
CID 106300903
N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 106304691
3-bromo-N-[1-(bromomethyl)cyclopentyl]thiophene-2-carboxamide
CID 114311405
N-[4-(hydroxymethyl)oxan-4-yl]-3-methylthiophene-2-carboxamide
CID 113358062
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
CID 106300887
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide (CID 106304812) is N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide is O=C(NC1(CBr)CCOCC1)c1sccc1Cl.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide?
The InChIKey is JLQUWGVHTLEIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/c12-7-11(2-4-16-5-3-11)14-10(15)9-8(13)1-6-17-9/h1,6H,2-5,7H2,(H,14,15).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide has a molecular weight of 338.65 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide is sourced from PubChem (CID 106304812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).