5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid

C11H11Br2NO4S — CID 107949352

IUPAC5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)O1)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2NO4S/c12-8-3-6(9(13)19-8)10(15)14-4-5-1-2-7(18-5)11(16)17/h3,5,7H,1-2,4H2,(H,14,15)(H,16,17)
InChIKeyPEBKSACNNPDGNU-UHFFFAOYSA-N
MW413.09 g/mol
LogP2.64
Rot. Bonds4

About 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid

5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 107949352) has the molecular formula C11H11Br2NO4S and a molecular weight of 413.09 g/mol. Its IUPAC name is 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID107949352
Molecular FormulaC11H11Br2NO4S
Molecular Weight413.09 g/mol
Exact Mass410.88
IUPAC Name5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)O1)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2NO4S/c12-8-3-6(9(13)19-8)10(15)14-4-5-1-2-7(18-5)11(16)17/h3,5,7H,1-2,4H2,(H,14,15)(H,16,17)
InChIKeyPEBKSACNNPDGNU-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.09
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 107981508
2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107949287
5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 115368693
5-[[(2-chlorofuran-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 106683549
2,5-dibromo-N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiophene-3-carboxamide
CID 114021315
2,5-dibromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-3-carboxamide
CID 107962287
5-[[(2-amino-4-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 115413552
5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
CID 107628968
2,5-dibromo-N-[(1-cyclopropylcyclopropyl)methyl]thiophene-3-carboxamide
CID 103839382
5-[[(2-aminobenzoyl)amino]methyl]oxolane-2-carboxamide
CID 119946036
N-(2-amino-2-oxoethyl)-2,5-dibromothiophene-3-carboxamide
CID 103673208
5-[[(1-methylpyrazol-3-yl)methylcarbamoylamino]methyl]oxolane-2-carboxylic acid
CID 82874206

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid (CID 107949352) is 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid is O=C(NCC1CCC(C(=O)O)O1)c1cc(Br)sc1Br.
What is the InChIKey of 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is PEBKSACNNPDGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO4S/c12-8-3-6(9(13)19-8)10(15)14-4-5-1-2-7(18-5)11(16)17/h3,5,7H,1-2,4H2,(H,14,15)(H,16,17).
What are the key properties of 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 413.09 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 107949352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).