6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid

C12H16BrNO4S — CID 120522496

IUPAC6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid
SMILESCOc1cc(C(=O)NCCCCCC(=O)O)sc1Br
InChIInChI=1S/C12H16BrNO4S/c1-18-8-7-9(19-11(8)13)12(17)14-6-4-2-3-5-10(15)16/h7H,2-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyXHHJWQFXEUULLP-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.89
Rot. Bonds8

About 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid

6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid (PubChem CID 120522496) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid
PubChem CID120522496
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid
SMILESCOc1cc(C(=O)NCCCCCC(=O)O)sc1Br
InChIInChI=1S/C12H16BrNO4S/c1-18-8-7-9(19-11(8)13)12(17)14-6-4-2-3-5-10(15)16/h7H,2-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyXHHJWQFXEUULLP-UHFFFAOYSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.89
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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Related Compounds

5-[(4,5-dibromothiophene-2-carbonyl)amino]pentanoic acid
CID 62033410
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
7-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]heptanoic acid
CID 43092885
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
N-(5-amino-5-oxopentyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 103896394
6-[(4-hydroxy-3-methoxybenzoyl)amino]hexanoic acid
CID 54200792
4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid
CID 120518926
4,5-dibromo-N-decylthiophene-2-carboxamide
CID 80536454
6-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 119219722
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid (CID 120522496) is 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid is COc1cc(C(=O)NCCCCCC(=O)O)sc1Br.
What is the InChIKey of 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid?
The InChIKey is XHHJWQFXEUULLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-18-8-7-9(19-11(8)13)12(17)14-6-4-2-3-5-10(15)16/h7H,2-6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid?
6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120522496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).