ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H20N2O4S2 — CID 4735938

About ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4735938) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4735938
• Molecular Formula: C20H20N2O4S2
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.09
• IUPAC Name: ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC2SC(=O)N(c3ccccc3)C2=O)sc2c1CCCC2
• InChI: InChI=1S/C20H20N2O4S2/c1-2-26-19(24)15-13-10-6-7-11-14(13)27-16(15)21-17-18(23)22(20(25)28-17)12-8-4-3-5-9-12/h3-5,8-9,17,21H,2,6-7,10-11H2,1H3
• InChIKey: JVIULVAOOLWMGZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4735938) is ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC2SC(=O)N(c3ccccc3)C2=O)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JVIULVAOOLWMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-2-26-19(24)15-13-10-6-7-11-14(13)27-16(15)21-17-18(23)22(20(25)28-17)12-8-4-3-5-9-12/h3-5,8-9,17,21H,2,6-7,10-11H2,1H3.

What are the key properties of ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4735938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).