methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

C29H28N6O4S — CID 71208170

IUPACmethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1ccccc1)S(=O)(=O)c1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIInChI=1S/C29H28N6O4S/c1-33-14-16-34(17-15-33)22-11-9-21(10-12-22)31-29-30-19-26-27(32-29)24-13-8-20(28(36)39-2)18-25(24)35(40(26,37)38)23-6-4-3-5-7-23/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,32)
InChIKeyXLPIRKCBFNYQNK-UHFFFAOYSA-N
MW556.65 g/mol
LogP4.27
Rot. Bonds5

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

methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (PubChem CID 71208170) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
PubChem CID71208170
Molecular FormulaC29H28N6O4S
Molecular Weight556.65 g/mol
Exact Mass556.19
IUPAC Namemethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1ccccc1)S(=O)(=O)c1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIInChI=1S/C29H28N6O4S/c1-33-14-16-34(17-15-33)22-11-9-21(10-12-22)31-29-30-19-26-27(32-29)24-13-8-20(28(36)39-2)18-25(24)35(40(26,37)38)23-6-4-3-5-7-23/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,32)
InChIKeyXLPIRKCBFNYQNK-UHFFFAOYSA-N
XLogP4.27
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The IUPAC name of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (CID 71208170) is methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The canonical SMILES for methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is COC(=O)c1ccc2c(c1)N(c1ccccc1)S(=O)(=O)c1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.
What is the InChIKey of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The InChIKey is XLPIRKCBFNYQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S/c1-33-14-16-34(17-15-33)22-11-9-21(10-12-22)31-29-30-19-26-27(32-29)24-13-8-20(28(36)39-2)18-25(24)35(40(26,37)38)23-6-4-3-5-7-23/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,32).
What are the key properties of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate has a molecular weight of 556.65 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is sourced from PubChem (CID 71208170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).