diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C28H29N5O6S2 — CID 19575972

IUPACdiethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C28H29N5O6S2/c1-6-38-26(36)22-16(3)23(27(37)39-7-2)41-24(22)30-21(34)15-40-28-29-20(13-18-14-32(5)31-17(18)4)25(35)33(28)19-11-9-8-10-12-19/h8-14H,6-7,15H2,1-5H3,(H,30,34)/b20-13+
InChIKeyGEEGREGMXLHVKQ-DEDYPNTBSA-N
MW595.70 g/mol
LogP4.57
Rot. Bonds9

About diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19575972) has the molecular formula C28H29N5O6S2 and a molecular weight of 595.70 g/mol. Its IUPAC name is diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19575972
Molecular FormulaC28H29N5O6S2
Molecular Weight595.70 g/mol
Exact Mass595.16
IUPAC Namediethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C28H29N5O6S2/c1-6-38-26(36)22-16(3)23(27(37)39-7-2)41-24(22)30-21(34)15-40-28-29-20(13-18-14-32(5)31-17(18)4)25(35)33(28)19-11-9-8-10-12-19/h8-14H,6-7,15H2,1-5H3,(H,30,34)/b20-13+
InChIKeyGEEGREGMXLHVKQ-DEDYPNTBSA-N
XLogP4.57
TPSA132.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 17021080
diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466
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CID 2572914
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2970180
diethyl 3-methyl-5-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19728006
diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 21013943
diethyl 5-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728070
ethyl 5-acetyl-4-methyl-2-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2491110

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19575972) is diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2c2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is GEEGREGMXLHVKQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H29N5O6S2/c1-6-38-26(36)22-16(3)23(27(37)39-7-2)41-24(22)30-21(34)15-40-28-29-20(13-18-14-32(5)31-17(18)4)25(35)33(28)19-11-9-8-10-12-19/h8-14H,6-7,15H2,1-5H3,(H,30,34)/b20-13+.
What are the key properties of diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 595.70 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[(4E)-4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19575972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).