methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H25N3O6S — CID 2574444

About methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2574444) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 2574444
• Molecular Formula: C20H25N3O6S
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.15
• IUPAC Name: methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc2c1CCCCC2
• InChI: InChI=1S/C20H25N3O6S/c1-11(2)9-22-17(25)18(26)23(20(22)28)10-14(24)21-16-15(19(27)29-3)12-7-5-4-6-8-13(12)30-16/h11H,4-10H2,1-3H3,(H,21,24)
• InChIKey: NDCHYFXSUYBLMZ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2574444) is methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc2c1CCCCC2.

What is the InChIKey of methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is NDCHYFXSUYBLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-11(2)9-22-17(25)18(26)23(20(22)28)10-14(24)21-16-15(19(27)29-3)12-7-5-4-6-8-13(12)30-16/h11H,4-10H2,1-3H3,(H,21,24).

What are the key properties of methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2574444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).