(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid

C11H11Br2NO3S — CID 120693306

IUPAC(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(Br)sc1Br)C(=O)O
InChIInChI=1S/C11H11Br2NO3S/c1-2-3-4-7(11(16)17)14-10(15)6-5-8(12)18-9(6)13/h2-3,5,7H,4H2,1H3,(H,14,15)(H,16,17)/b3-2+
InChIKeyRCTXTVHXMRLTDH-NSCUHMNNSA-N
MW397.09 g/mol
LogP3.42
Rot. Bonds5

About (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid

(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid (PubChem CID 120693306) has the molecular formula C11H11Br2NO3S and a molecular weight of 397.09 g/mol. Its IUPAC name is (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid
PubChem CID120693306
Molecular FormulaC11H11Br2NO3S
Molecular Weight397.09 g/mol
Exact Mass394.88
IUPAC Name(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(Br)sc1Br)C(=O)O
InChIInChI=1S/C11H11Br2NO3S/c1-2-3-4-7(11(16)17)14-10(15)6-5-8(12)18-9(6)13/h2-3,5,7H,4H2,1H3,(H,14,15)(H,16,17)/b3-2+
InChIKeyRCTXTVHXMRLTDH-NSCUHMNNSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.09
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
CID 120692528
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
CID 120693611
(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949497
2,5-dibromo-N-(1-chloropropan-2-yl)thiophene-3-carboxamide
CID 107966027
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
CID 120694236
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
(E)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hex-4-enoic acid
CID 120692636
N-(1-amino-4-methylpentan-2-yl)-2,5-dibromothiophene-3-carboxamide;hydrochloride
CID 119587933
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid (CID 120693306) is (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(Br)sc1Br)C(=O)O.
What is the InChIKey of (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid?
The InChIKey is RCTXTVHXMRLTDH-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11Br2NO3S/c1-2-3-4-7(11(16)17)14-10(15)6-5-8(12)18-9(6)13/h2-3,5,7H,4H2,1H3,(H,14,15)(H,16,17)/b3-2+.
What are the key properties of (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid has a molecular weight of 397.09 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).