ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate

C24H20N2O5S — CID 2174325

IUPACethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C24H20N2O5S/c1-2-31-24(30)21-18(15-7-4-3-5-8-15)14-32-23(21)25-22(29)16-9-6-10-17(13-16)26-19(27)11-12-20(26)28/h3-10,13-14H,2,11-12H2,1H3,(H,25,29)
InChIKeySSOWBVFTNIJHQK-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.50
Rot. Bonds6

About ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2174325) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2174325
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Nameethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C24H20N2O5S/c1-2-31-24(30)21-18(15-7-4-3-5-8-15)14-32-23(21)25-22(29)16-9-6-10-17(13-16)26-19(27)11-12-20(26)28/h3-10,13-14H,2,11-12H2,1H3,(H,25,29)
InChIKeySSOWBVFTNIJHQK-UHFFFAOYSA-N
XLogP4.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate (CID 2174325) is ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is SSOWBVFTNIJHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-2-31-24(30)21-18(15-7-4-3-5-8-15)14-32-23(21)25-22(29)16-9-6-10-17(13-16)26-19(27)11-12-20(26)28/h3-10,13-14H,2,11-12H2,1H3,(H,25,29).
What are the key properties of ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2174325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).