ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate

C17H18N2O4S — CID 108782925

IUPACethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)oc(C)c1C(C)=O
InChIInChI=1S/C17H18N2O4S/c1-4-22-16(21)14-13(10(2)20)11(3)23-15(14)19-17(24)18-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,18,19,24)
InChIKeyMKQBVJXCRATOPD-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.78
Rot. Bonds5

About ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate

ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate (PubChem CID 108782925) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate
PubChem CID108782925
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Nameethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)oc(C)c1C(C)=O
InChIInChI=1S/C17H18N2O4S/c1-4-22-16(21)14-13(10(2)20)11(3)23-15(14)19-17(24)18-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,18,19,24)
InChIKeyMKQBVJXCRATOPD-UHFFFAOYSA-N
XLogP3.78
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate
CID 108782926
ethyl 4-acetyl-5-methyl-2-[[2-(2-methyl-2-phenylpropanoyl)oxyacetyl]amino]furan-3-carboxylate
CID 8641258
ethyl 4-acetyl-2-[(3-fluorobenzoyl)amino]-5-methylfuran-3-carboxylate
CID 108740989
ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
CID 108763504
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763584
ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108757090
ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]furan-3-carboxylate
CID 7601452
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526
ethyl 4-acetyl-5-methyl-2-(4-naphthalen-2-yloxybutanoylamino)furan-3-carboxylate
CID 108763630

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate (CID 108782925) is ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccccc2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate?
The InChIKey is MKQBVJXCRATOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-4-22-16(21)14-13(10(2)20)11(3)23-15(14)19-17(24)18-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,18,19,24).
What are the key properties of ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate?
ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate is sourced from PubChem (CID 108782925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).