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

C20H21NO6S — CID 110827711

IUPACethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2ccc3c(c2)OCCO3)sc(C(C)=O)c1C
InChIInChI=1S/C20H21NO6S/c1-4-25-20(24)17-11(2)18(12(3)22)28-19(17)21-10-14(23)13-5-6-15-16(9-13)27-8-7-26-15/h5-6,9,21H,4,7-8,10H2,1-3H3
InChIKeyNFIDKCHKXMBHDN-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.50
Rot. Bonds7

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

ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 110827711) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID110827711
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Nameethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)c2ccc3c(c2)OCCO3)sc(C(C)=O)c1C
InChIInChI=1S/C20H21NO6S/c1-4-25-20(24)17-11(2)18(12(3)22)28-19(17)21-10-14(23)13-5-6-15-16(9-13)27-8-7-26-15/h5-6,9,21H,4,7-8,10H2,1-3H3
InChIKeyNFIDKCHKXMBHDN-UHFFFAOYSA-N
XLogP3.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2606714
ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110827982
ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 4844956
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110828941
ethyl 5-acetyl-2-[[2-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate
CID 110829079
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate
CID 110825905
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18291127
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate (CID 110827711) is ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NCC(=O)c2ccc3c(c2)OCCO3)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is NFIDKCHKXMBHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-4-25-20(24)17-11(2)18(12(3)22)28-19(17)21-10-14(23)13-5-6-15-16(9-13)27-8-7-26-15/h5-6,9,21H,4,7-8,10H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.50, 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-yl)-2-oxoethyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 110827711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).