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

C23H26N2O5S — CID 23882744

IUPACethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C(CCC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O5S/c1-5-30-23(29)17-12-14(4)31-20(17)24-19(26)18(11-10-13(2)3)25-21(27)15-8-6-7-9-16(15)22(25)28/h6-9,12-13,18H,5,10-11H2,1-4H3,(H,24,26)
InChIKeyQKTNPADYEBOBQE-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.27
Rot. Bonds8

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

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 23882744) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID23882744
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C(CCC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O5S/c1-5-30-23(29)17-12-14(4)31-20(17)24-19(26)18(11-10-13(2)3)25-21(27)15-8-6-7-9-16(15)22(25)28/h6-9,12-13,18H,5,10-11H2,1-4H3,(H,24,26)
InChIKeyQKTNPADYEBOBQE-UHFFFAOYSA-N
XLogP4.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 110496073
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787603
ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
CID 63617193
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 3688283
ethyl 2-[(2-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 759964
ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate
CID 63618206
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
ethyl 5-methyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 60795103
ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496069
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63616688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate (CID 23882744) is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)C(CCC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is QKTNPADYEBOBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-5-30-23(29)17-12-14(4)31-20(17)24-19(26)18(11-10-13(2)3)25-21(27)15-8-6-7-9-16(15)22(25)28/h6-9,12-13,18H,5,10-11H2,1-4H3,(H,24,26).
What are the key properties of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 4.27, 8 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)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 23882744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).