ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

C27H27N3O5S — CID 4260589

IUPACethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)C1=O
InChIInChI=1S/C27H27N3O5S/c1-3-15-27(19-13-9-6-10-14-19)25(33)30(26(34)29-27)17-22(31)28-23-20(24(32)35-4-2)16-21(36-23)18-11-7-5-8-12-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,31)(H,29,34)
InChIKeyAZLXVZNTYCPCQB-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.78
Rot. Bonds9

About ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 4260589) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID4260589
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Nameethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)C1=O
InChIInChI=1S/C27H27N3O5S/c1-3-15-27(19-13-9-6-10-14-19)25(33)30(26(34)29-27)17-22(31)28-23-20(24(32)35-4-2)16-21(36-23)18-11-7-5-8-12-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,31)(H,29,34)
InChIKeyAZLXVZNTYCPCQB-UHFFFAOYSA-N
XLogP4.78
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 4260589) is ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is AZLXVZNTYCPCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-3-15-27(19-13-9-6-10-14-19)25(33)30(26(34)29-27)17-22(31)28-23-20(24(32)35-4-2)16-21(36-23)18-11-7-5-8-12-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,31)(H,29,34).
What are the key properties of ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4260589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).