ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

C28H26ClN3O7S — CID 4041344

About ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 4041344) has the molecular formula C28H26ClN3O7S and a molecular weight of 584.05 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 4041344
• Molecular Formula: C28H26ClN3O7S
• Molecular Weight: 584.05 g/mol
• Exact Mass: 583.12
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)sc(Cc2ccc3c(c2)OCO3)c1C
• InChI: InChI=1S/C28H26ClN3O7S/c1-4-37-25(34)23-15(2)21(12-16-5-10-19-20(11-16)39-14-38-19)40-24(23)30-22(33)13-32-26(35)28(3,31-27(32)36)17-6-8-18(29)9-7-17/h5-11H,4,12-14H2,1-3H3,(H,30,33)(H,31,36)
• InChIKey: ZTSLAJBAWIDDNE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.05
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 4041344) is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)sc(Cc2ccc3c(c2)OCO3)c1C.

What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is ZTSLAJBAWIDDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O7S/c1-4-37-25(34)23-15(2)21(12-16-5-10-19-20(11-16)39-14-38-19)40-24(23)30-22(33)13-32-26(35)28(3,31-27(32)36)17-6-8-18(29)9-7-17/h5-11H,4,12-14H2,1-3H3,(H,30,33)(H,31,36).

What are the key properties of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 584.05 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4041344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).