4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate

C12H15NO5S2 — CID 87894756

IUPAC4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CS)sc(C(=O)OC)c1C
InChIInChI=1S/C12H15NO5S2/c1-4-18-11(15)8-6(2)9(12(16)17-3)20-10(8)13-7(14)5-19/h19H,4-5H2,1-3H3,(H,13,14)
InChIKeyOWLJMWVJSQROHG-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.89
Rot. Bonds5

About 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 87894756) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
PubChem CID87894756
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CS)sc(C(=O)OC)c1C
InChIInChI=1S/C12H15NO5S2/c1-4-18-11(15)8-6(2)9(12(16)17-3)20-10(8)13-7(14)5-19/h19H,4-5H2,1-3H3,(H,13,14)
InChIKeyOWLJMWVJSQROHG-UHFFFAOYSA-N
XLogP1.89
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5070990
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 5-acetyl-2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7775919

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate (CID 87894756) is 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)CS)sc(C(=O)OC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is OWLJMWVJSQROHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-4-18-11(15)8-6(2)9(12(16)17-3)20-10(8)13-7(14)5-19/h19H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 317.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 87894756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).