diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate

C20H23NO5S2 — CID 23912731

IUPACdiethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H23NO5S2/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)28-18(16)21-15(22)11-12-27-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,21,22)
InChIKeyAVGCISJZOLBYQL-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.53
Rot. Bonds9

About diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 23912731) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
PubChem CID23912731
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Namediethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H23NO5S2/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)28-18(16)21-15(22)11-12-27-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,21,22)
InChIKeyAVGCISJZOLBYQL-UHFFFAOYSA-N
XLogP4.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23746322
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23889481
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate (CID 23912731) is diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCSc2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is AVGCISJZOLBYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)28-18(16)21-15(22)11-12-27-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,21,22).
What are the key properties of diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 23912731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).