2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide

C11H16BrClN2O2S — CID 102837324

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H16BrClN2O2S/c1-7(11(16)14-3-4-17-2)15-6-8-5-9(12)10(13)18-8/h5,7,15H,3-4,6H2,1-2H3,(H,14,16)
InChIKeyMEJPNAKNMJWGPL-UHFFFAOYSA-N
MW355.69 g/mol
LogP2.40
Rot. Bonds7

About 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide

2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide (PubChem CID 102837324) has the molecular formula C11H16BrClN2O2S and a molecular weight of 355.69 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
PubChem CID102837324
Molecular FormulaC11H16BrClN2O2S
Molecular Weight355.69 g/mol
Exact Mass353.98
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H16BrClN2O2S/c1-7(11(16)14-3-4-17-2)15-6-8-5-9(12)10(13)18-8/h5,7,15H,3-4,6H2,1-2H3,(H,14,16)
InChIKeyMEJPNAKNMJWGPL-UHFFFAOYSA-N
XLogP2.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide (CID 102837324) is 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)NCc1cc(Br)c(Cl)s1.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide?
The InChIKey is MEJPNAKNMJWGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O2S/c1-7(11(16)14-3-4-17-2)15-6-8-5-9(12)10(13)18-8/h5,7,15H,3-4,6H2,1-2H3,(H,14,16).
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide?
2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide has a molecular weight of 355.69 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 102837324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).