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

C26H20Cl2N4O4S — CID 90924634

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

2-[[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid (PubChem CID 90924634) has the molecular formula C26H20Cl2N4O4S and a molecular weight of 555.44 g/mol. Its IUPAC name is 2-[[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid
• PubChem CID: 90924634
• Molecular Formula: C26H20Cl2N4O4S
• Molecular Weight: 555.44 g/mol
• Exact Mass: 554.06
• IUPAC Name: 2-[[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1sccc1C(=O)O)C[C@@H]2c1ccc(C#N)cc1
• InChI: InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(19-9-17(27)8-18(28)10-19)24(35)26(30)14-31(13-22-20(23(33)34)6-7-37-22)12-21(26)16-4-2-15(11-29)3-5-16/h2-10,21H,12-14H2,1H3,(H,33,34)/t21-,26-/m1/s1
• InChIKey: LNMFKQXVJRCLNV-QFQXNSOFSA-N
• XLogP: 5.06
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid (CID 90924634) is 2-[[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1sccc1C(=O)O)C[C@@H]2c1ccc(C#N)cc1.

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

The InChIKey is LNMFKQXVJRCLNV-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(19-9-17(27)8-18(28)10-19)24(35)26(30)14-31(13-22-20(23(33)34)6-7-37-22)12-21(26)16-4-2-15(11-29)3-5-16/h2-10,21H,12-14H2,1H3,(H,33,34)/t21-,26-/m1/s1.

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

2-[[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid has a molecular weight of 555.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5S,9S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 90924634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).