4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid

C12H16N2O3S — CID 143163390

IUPAC4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid
SMILES[H]/N=C(\C)c1cc(C(=O)O)sc1NC1CCOCC1
InChIInChI=1S/C12H16N2O3S/c1-7(13)9-6-10(12(15)16)18-11(9)14-8-2-4-17-5-3-8/h6,8,13-14H,2-5H2,1H3,(H,15,16)/b13-7+
InChIKeyZTZWRNVQSXTKMN-NTUHNPAUSA-N
MW268.34 g/mol
LogP2.42
Rot. Bonds4

About 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid

4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid (PubChem CID 143163390) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid
PubChem CID143163390
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid
SMILES[H]/N=C(\C)c1cc(C(=O)O)sc1NC1CCOCC1
InChIInChI=1S/C12H16N2O3S/c1-7(13)9-6-10(12(15)16)18-11(9)14-8-2-4-17-5-3-8/h6,8,13-14H,2-5H2,1H3,(H,15,16)/b13-7+
InChIKeyZTZWRNVQSXTKMN-NTUHNPAUSA-N
XLogP2.42
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
Ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate
CID 143163387
Ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate
CID 143163389
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid
CID 143163411
5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine
CID 173253549
5-Methyl-4-[(oxan-4-ylamino)methyl]thiophene-2-carboxylic acid
CID 103239347
4-[[(2,2-Dimethyloxan-4-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103261156
5-Methyl-4-[[(2-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid
CID 105757913
5-Methyl-4-[[(4-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid
CID 113795912
5-Methyl-4-[[(3-methyloxan-4-yl)amino]methyl]thiophene-2-carboxylic acid
CID 114241165
4-Ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde
CID 143163378

Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid?
The IUPAC name of 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid (CID 143163390) is 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid is [H]/N=C(\C)c1cc(C(=O)O)sc1NC1CCOCC1.
What is the InChIKey of 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid?
The InChIKey is ZTZWRNVQSXTKMN-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(13)9-6-10(12(15)16)18-11(9)14-8-2-4-17-5-3-8/h6,8,13-14H,2-5H2,1H3,(H,15,16)/b13-7+.
What are the key properties of 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid?
4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 143163390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).