2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide

C13H20BrN3O2S — CID 26650831

IUPAC2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN(C)Cc1ccc(Br)s1
InChIInChI=1S/C13H20BrN3O2S/c1-3-4-7-15-13(19)16-12(18)9-17(2)8-10-5-6-11(14)20-10/h5-6H,3-4,7-9H2,1-2H3,(H2,15,16,18,19)
InChIKeyDHQGQCZNZXPIBN-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.57
Rot. Bonds7

About 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide

2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide (PubChem CID 26650831) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide
PubChem CID26650831
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN(C)Cc1ccc(Br)s1
InChIInChI=1S/C13H20BrN3O2S/c1-3-4-7-15-13(19)16-12(18)9-17(2)8-10-5-6-11(14)20-10/h5-6H,3-4,7-9H2,1-2H3,(H2,15,16,18,19)
InChIKeyDHQGQCZNZXPIBN-UHFFFAOYSA-N
XLogP2.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.57
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-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide (CID 26650831) is 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide is CCCCNC(=O)NC(=O)CN(C)Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide?
The InChIKey is DHQGQCZNZXPIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-3-4-7-15-13(19)16-12(18)9-17(2)8-10-5-6-11(14)20-10/h5-6H,3-4,7-9H2,1-2H3,(H2,15,16,18,19).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide?
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide has a molecular weight of 362.29 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide is sourced from PubChem (CID 26650831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).