methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

C30H30N6O4S — CID 71208035

About methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (PubChem CID 71208035) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
• PubChem CID: 71208035
• Molecular Formula: C30H30N6O4S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.20
• IUPAC Name: methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(c1cccc(C)c1)S(=O)(=O)c1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
• InChI: InChI=1S/C30H30N6O4S/c1-20-5-4-6-24(17-20)36-26-18-21(29(37)40-3)7-12-25(26)28-27(41(36,38)39)19-31-30(33-28)32-22-8-10-23(11-9-22)35-15-13-34(2)14-16-35/h4-12,17-19H,13-16H2,1-3H3,(H,31,32,33)
• InChIKey: IPCWFKSFLJGAPR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?

The IUPAC name of methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (CID 71208035) is methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.

What is the SMILES notation for methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?

The canonical SMILES for methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is COC(=O)c1ccc2c(c1)N(c1cccc(C)c1)S(=O)(=O)c1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.

What is the InChIKey of methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?

The InChIKey is IPCWFKSFLJGAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-20-5-4-6-24(17-20)36-26-18-21(29(37)40-3)7-12-25(26)28-27(41(36,38)39)19-31-30(33-28)32-22-8-10-23(11-9-22)35-15-13-34(2)14-16-35/h4-12,17-19H,13-16H2,1-3H3,(H,31,32,33).

What are the key properties of methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?

methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate has a molecular weight of 570.68 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is sourced from PubChem (CID 71208035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).