ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

C28H25N3O4S2 — CID 45134660

IUPACethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)sc(C(C)=O)c1C
InChIInChI=1S/C28H25N3O4S2/c1-4-35-27(34)24-17(2)25(18(3)32)37-26(24)31-23(33)16-36-28-29-21(19-11-7-5-8-12-19)15-22(30-28)20-13-9-6-10-14-20/h5-15H,4,16H2,1-3H3,(H,31,33)
InChIKeyVBWUWABJSHUSSE-UHFFFAOYSA-N
MW531.66 g/mol
LogP6.29
Rot. Bonds9

About ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 45134660) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID45134660
Molecular FormulaC28H25N3O4S2
Molecular Weight531.66 g/mol
Exact Mass531.13
IUPAC Nameethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)sc(C(C)=O)c1C
InChIInChI=1S/C28H25N3O4S2/c1-4-35-27(34)24-17(2)25(18(3)32)37-26(24)31-23(33)16-36-28-29-21(19-11-7-5-8-12-19)15-22(30-28)20-13-9-6-10-14-20/h5-15H,4,16H2,1-3H3,(H,31,33)
InChIKeyVBWUWABJSHUSSE-UHFFFAOYSA-N
XLogP6.29
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2574257
diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 126389583
ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 21383157
ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 3166174
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
ethyl 5-acetyl-4-methyl-2-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2491110
diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
ethyl 5-acetyl-4-methyl-2-[[2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3165820
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
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (CID 45134660) is ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is VBWUWABJSHUSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-4-35-27(34)24-17(2)25(18(3)32)37-26(24)31-23(33)16-36-28-29-21(19-11-7-5-8-12-19)15-22(30-28)20-13-9-6-10-14-20/h5-15H,4,16H2,1-3H3,(H,31,33).
What are the key properties of ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 45134660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).