4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid

C10H10N2O3S — CID 58022914

IUPAC4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1cc(C(=O)O)sc1N1CCOCC1
InChIInChI=1S/C10H10N2O3S/c1-11-7-6-8(10(13)14)16-9(7)12-2-4-15-5-3-12/h6H,2-5H2,(H,13,14)
InChIKeyVSMYBZPZGMQBSD-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.83
Rot. Bonds2

About 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid

4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid (PubChem CID 58022914) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
PubChem CID58022914
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1cc(C(=O)O)sc1N1CCOCC1
InChIInChI=1S/C10H10N2O3S/c1-11-7-6-8(10(13)14)16-9(7)12-2-4-15-5-3-12/h6H,2-5H2,(H,13,14)
InChIKeyVSMYBZPZGMQBSD-UHFFFAOYSA-N
XLogP1.83
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid (CID 58022914) is 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid is [C-]#[N+]c1cc(C(=O)O)sc1N1CCOCC1.
What is the InChIKey of 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The InChIKey is VSMYBZPZGMQBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-11-7-6-8(10(13)14)16-9(7)12-2-4-15-5-3-12/h6H,2-5H2,(H,13,14).
What are the key properties of 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid has a molecular weight of 238.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 58022914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).