methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

C22H16N2O5S — CID 2175085

IUPACmethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O5S/c1-29-22(28)16-11-17(13-7-3-2-4-8-13)30-19(16)23-18(25)12-24-20(26)14-9-5-6-10-15(14)21(24)27/h2-11H,12H2,1H3,(H,23,25)
InChIKeyNFMWPJAIRPCVRC-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.44
Rot. Bonds5

About methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2175085) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2175085
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O5S/c1-29-22(28)16-11-17(13-7-3-2-4-8-13)30-19(16)23-18(25)12-24-20(26)14-9-5-6-10-15(14)21(24)27/h2-11H,12H2,1H3,(H,23,25)
InChIKeyNFMWPJAIRPCVRC-UHFFFAOYSA-N
XLogP3.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2175085) is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is NFMWPJAIRPCVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-29-22(28)16-11-17(13-7-3-2-4-8-13)30-19(16)23-18(25)12-24-20(26)14-9-5-6-10-15(14)21(24)27/h2-11H,12H2,1H3,(H,23,25).
What are the key properties of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2175085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).