N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide

C11H15BrClNOS — CID 103406104

IUPACN-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NC(CBr)C(C)C)c1Cl
InChIInChI=1S/C11H15BrClNOS/c1-6(2)8(4-12)14-11(15)10-9(13)7(3)5-16-10/h5-6,8H,4H2,1-3H3,(H,14,15)
InChIKeyJPNQBIGIWMGAMH-UHFFFAOYSA-N
MW324.67 g/mol
LogP3.86
Rot. Bonds4

About N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide

N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide (PubChem CID 103406104) has the molecular formula C11H15BrClNOS and a molecular weight of 324.67 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide
PubChem CID103406104
Molecular FormulaC11H15BrClNOS
Molecular Weight324.67 g/mol
Exact Mass322.97
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NC(CBr)C(C)C)c1Cl
InChIInChI=1S/C11H15BrClNOS/c1-6(2)8(4-12)14-11(15)10-9(13)7(3)5-16-10/h5-6,8H,4H2,1-3H3,(H,14,15)
InChIKeyJPNQBIGIWMGAMH-UHFFFAOYSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.67
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide (CID 103406104) is N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)NC(CBr)C(C)C)c1Cl.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide?
The InChIKey is JPNQBIGIWMGAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNOS/c1-6(2)8(4-12)14-11(15)10-9(13)7(3)5-16-10/h5-6,8H,4H2,1-3H3,(H,14,15).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide?
N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide has a molecular weight of 324.67 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103406104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).