ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate

C18H16N2O5S — CID 110496069

IUPACethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(C)=O
InChIInChI=1S/C18H16N2O5S/c1-3-25-18(24)14-8-11(26-15(14)19-10(2)21)9-20-16(22)12-6-4-5-7-13(12)17(20)23/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyVFIICEHXVBLWNT-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.68
Rot. Bonds5

About ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate

ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (PubChem CID 110496069) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
PubChem CID110496069
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Nameethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(C)=O
InChIInChI=1S/C18H16N2O5S/c1-3-25-18(24)14-8-11(26-15(14)19-10(2)21)9-20-16(22)12-6-4-5-7-13(12)17(20)23/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyVFIICEHXVBLWNT-UHFFFAOYSA-N
XLogP2.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.68
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-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 110496073
ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496091
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 110496170
ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496214
ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496186
ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110504734
ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496175
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 110496192
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 110496180
ethyl 2-acetamido-5-formylthiophene-3-carboxylate
CID 143287223
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate
CID 23882744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (CID 110496069) is ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The InChIKey is VFIICEHXVBLWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-3-25-18(24)14-8-11(26-15(14)19-10(2)21)9-20-16(22)12-6-4-5-7-13(12)17(20)23/h4-8H,3,9H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 2.68, 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-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 110496069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).