6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid

C11H14BrNO3S — CID 18070326

IUPAC6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO3S/c12-9-6-5-8(17-9)11(16)13-7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,13,16)(H,14,15)
InChIKeyKRDHTTNZUXWEPL-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.89
Rot. Bonds7

About 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid

6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid (PubChem CID 18070326) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid
PubChem CID18070326
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO3S/c12-9-6-5-8(17-9)11(16)13-7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,13,16)(H,14,15)
InChIKeyKRDHTTNZUXWEPL-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid (CID 18070326) is 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1ccc(Br)s1.
What is the InChIKey of 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid?
The InChIKey is KRDHTTNZUXWEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c12-9-6-5-8(17-9)11(16)13-7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,13,16)(H,14,15).
What are the key properties of 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid?
6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid has a molecular weight of 320.21 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromothiophene-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 18070326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).