ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate

C22H20ClN3O3S2 — CID 2954205

About ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate

ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate (PubChem CID 2954205) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
• PubChem CID: 2954205
• Molecular Formula: C22H20ClN3O3S2
• Molecular Weight: 474.01 g/mol
• Exact Mass: 473.06
• IUPAC Name: ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
• SMILES: CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
• InChI: InChI=1S/C22H20ClN3O3S2/c1-4-29-21(28)20-24-26(18-12-10-16(23)11-13-18)22(31-20)25(17-8-6-5-7-9-17)14(2)19(30-22)15(3)27/h5-13H,4H2,1-3H3
• InChIKey: IMDFZWSDHGPNHO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 62.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.01
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?

The IUPAC name of ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate (CID 2954205) is ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate.

What is the SMILES notation for ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?

The canonical SMILES for ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1.

What is the InChIKey of ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?

The InChIKey is IMDFZWSDHGPNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-4-29-21(28)20-24-26(18-12-10-16(23)11-13-18)22(31-20)25(17-8-6-5-7-9-17)14(2)19(30-22)15(3)27/h5-13H,4H2,1-3H3.

What are the key properties of ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate?

ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate has a molecular weight of 474.01 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate is sourced from PubChem (CID 2954205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).