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

C22H16N2O5S — CID 23877523

IUPACmethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O5S/c1-29-22(28)19-16(11-17(30-19)13-7-3-2-4-8-13)23-18(25)12-24-20(26)14-9-5-6-10-15(14)21(24)27/h2-11H,12H2,1H3,(H,23,25)
InChIKeyFUCPQAOKUXGIMQ-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.44
Rot. Bonds5

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

methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 23877523) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID23877523
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Namemethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O5S/c1-29-22(28)19-16(11-17(30-19)13-7-3-2-4-8-13)23-18(25)12-24-20(26)14-9-5-6-10-15(14)21(24)27/h2-11H,12H2,1H3,(H,23,25)
InChIKeyFUCPQAOKUXGIMQ-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 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate (CID 23877523) is methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is FUCPQAOKUXGIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-29-22(28)19-16(11-17(30-19)13-7-3-2-4-8-13)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 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-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 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 23877523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).