ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

C20H20N2O5S — CID 4804978

IUPACethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(CC)c1C
InChIInChI=1S/C20H20N2O5S/c1-4-14-11(3)16(20(26)27-5-2)17(28-14)21-15(23)10-22-18(24)12-8-6-7-9-13(12)19(22)25/h6-9H,4-5,10H2,1-3H3,(H,21,23)
InChIKeyKTXAKRPVONLMEW-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (PubChem CID 4804978) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
PubChem CID4804978
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(CC)c1C
InChIInChI=1S/C20H20N2O5S/c1-4-14-11(3)16(20(26)27-5-2)17(28-14)21-15(23)10-22-18(24)12-8-6-7-9-13(12)19(22)25/h6-9H,4-5,10H2,1-3H3,(H,21,23)
InChIKeyKTXAKRPVONLMEW-UHFFFAOYSA-N
XLogP3.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 26196881
ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 7819597
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
3-[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2091677
ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3338728
6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3339735
ethyl 5-ethyl-4-methyl-2-[[2-(thiophene-2-carbonyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8631421
ethyl 5-ethyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]thiophene-3-carboxylate
CID 7860210
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 3688283
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 4809206
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199948
ethyl 5-ethyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7840496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (CID 4804978) is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(CC)c1C.
What is the InChIKey of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The InChIKey is KTXAKRPVONLMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-14-11(3)16(20(26)27-5-2)17(28-14)21-15(23)10-22-18(24)12-8-6-7-9-13(12)19(22)25/h6-9H,4-5,10H2,1-3H3,(H,21,23).
What are the key properties of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4804978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).