ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate

C18H19NO5S — CID 2332752

IUPACethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc(Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H19NO5S/c1-4-22-18(21)16-10(2)15(25-17(16)19-11(3)20)8-12-5-6-13-14(7-12)24-9-23-13/h5-7H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyDGSHWENGVMKDPZ-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate

ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate (PubChem CID 2332752) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
PubChem CID2332752
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Nameethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc(Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H19NO5S/c1-4-22-18(21)16-10(2)15(25-17(16)19-11(3)20)8-12-5-6-13-14(7-12)24-9-23-13/h5-7H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyDGSHWENGVMKDPZ-UHFFFAOYSA-N
XLogP3.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 5002057
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
CID 4111420
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 3269124
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 2354115
ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2425174
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5215008
5-(1,3-benzodioxol-5-ylmethyl)-2-(2,2-dimethylpropanoylamino)-4-methylthiophene-3-carboxamide
CID 23960532
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 4041344
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18291127
ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3287713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate (CID 2332752) is ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc(Cc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate?
The InChIKey is DGSHWENGVMKDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-4-22-18(21)16-10(2)15(25-17(16)19-11(3)20)8-12-5-6-13-14(7-12)24-9-23-13/h5-7H,4,8-9H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate?
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2332752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).