methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate

C27H22Cl2N4O4S — CID 23588464

About methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate

methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate (PubChem CID 23588464) has the molecular formula C27H22Cl2N4O4S and a molecular weight of 569.47 g/mol. Its IUPAC name is methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate
• PubChem CID: 23588464
• Molecular Formula: C27H22Cl2N4O4S
• Molecular Weight: 569.47 g/mol
• Exact Mass: 568.07
• IUPAC Name: methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate
• SMILES: COC(=O)c1csc(CN2CC(c3ccc(C#N)cc3)C3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)c1
• InChI: InChI=1S/C27H22Cl2N4O4S/c1-31-26(36)33(21-9-19(28)8-20(29)10-21)25(35)27(31)15-32(12-22-7-18(14-38-22)24(34)37-2)13-23(27)17-5-3-16(11-30)4-6-17/h3-10,14,23H,12-13,15H2,1-2H3
• InChIKey: KXCYDMXTQWOBSX-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 93.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.47
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate?

The IUPAC name of methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate (CID 23588464) is methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate is COC(=O)c1csc(CN2CC(c3ccc(C#N)cc3)C3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)c1.

What is the InChIKey of methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate?

The InChIKey is KXCYDMXTQWOBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O4S/c1-31-26(36)33(21-9-19(28)8-20(29)10-21)25(35)27(31)15-32(12-22-7-18(14-38-22)24(34)37-2)13-23(27)17-5-3-16(11-30)4-6-17/h3-10,14,23H,12-13,15H2,1-2H3.

What are the key properties of methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate?

methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate has a molecular weight of 569.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 23588464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).