dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate

C18H18N2O7S2 — CID 18198931

IUPACdimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2ccccn2)c1C(=O)OC
InChIInChI=1S/C18H18N2O7S2/c1-25-13(22)8-10-14(17(23)26-2)16(29-15(10)18(24)27-3)20-11(21)9-28-12-6-4-5-7-19-12/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyJWMUQWJIEQBBQX-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.16
Rot. Bonds8

About dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate

dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 18198931) has the molecular formula C18H18N2O7S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate
PubChem CID18198931
Molecular FormulaC18H18N2O7S2
Molecular Weight438.48 g/mol
Exact Mass438.06
IUPAC Namedimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2ccccn2)c1C(=O)OC
InChIInChI=1S/C18H18N2O7S2/c1-25-13(22)8-10-14(17(23)26-2)16(29-15(10)18(24)27-3)20-11(21)9-28-12-6-4-5-7-19-12/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyJWMUQWJIEQBBQX-UHFFFAOYSA-N
XLogP2.16
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 27694600
methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6468834
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197
dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
CID 18776593
methyl 4-(2,5-dimethylphenyl)-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 19727883
ethyl 5-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6467819
methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate
CID 3691695
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 1045309
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 684871
N-(2-methylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7027156

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate (CID 18198931) is dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate is COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2ccccn2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is JWMUQWJIEQBBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S2/c1-25-13(22)8-10-14(17(23)26-2)16(29-15(10)18(24)27-3)20-11(21)9-28-12-6-4-5-7-19-12/h4-7H,8-9H2,1-3H3,(H,20,21).
What are the key properties of dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate?
dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 438.48 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 18198931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).