ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate

C20H21NO6S2 — CID 2606714

IUPACethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc3c(c2)OCCO3)sc(C(C)=O)c1C
InChIInChI=1S/C20H21NO6S2/c1-4-25-20(24)17-11(2)18(12(3)22)29-19(17)21-16(23)10-28-13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,23)
InChIKeyKSPMYUPTDSLOHC-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.94
Rot. Bonds7

About ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2606714) has the molecular formula C20H21NO6S2 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2606714
Molecular FormulaC20H21NO6S2
Molecular Weight435.52 g/mol
Exact Mass435.08
IUPAC Nameethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc3c(c2)OCCO3)sc(C(C)=O)c1C
InChIInChI=1S/C20H21NO6S2/c1-4-25-20(24)17-11(2)18(12(3)22)29-19(17)21-16(23)10-28-13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,23)
InChIKeyKSPMYUPTDSLOHC-UHFFFAOYSA-N
XLogP3.94
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 4844956
ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
CID 110827711
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18291127
ethyl 5-carbamoyl-2-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 166198061
ethyl 5-acetyl-2-[(2-cyclopentylsulfanylacetyl)amino]-4-methylthiophene-3-carboxylate
CID 7395651
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 45134660
ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908770
ethyl 5-acetyl-2-[[2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3739242
ethyl 5-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 2606714) is ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ccc3c(c2)OCCO3)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is KSPMYUPTDSLOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S2/c1-4-25-20(24)17-11(2)18(12(3)22)29-19(17)21-16(23)10-28-13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.94, 7 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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2606714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).