7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate

C22H24N2O8S — CID 2984380

IUPAC7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H24N2O8S/c1-7-32-21(27)17-11(2)23-22-24(16(25)10-15(33-22)20(26)31-6)18(17)12-8-13(28-3)19(30-5)14(9-12)29-4/h8-10,18H,7H2,1-6H3
InChIKeyYFHRTHRYPMDYFD-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.59
Rot. Bonds7

About 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate

7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate (PubChem CID 2984380) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
PubChem CID2984380
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H24N2O8S/c1-7-32-21(27)17-11(2)23-22-24(16(25)10-15(33-22)20(26)31-6)18(17)12-8-13(28-3)19(30-5)14(9-12)29-4/h8-10,18H,7H2,1-6H3
InChIKeyYFHRTHRYPMDYFD-UHFFFAOYSA-N
XLogP2.59
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
The IUPAC name of 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate (CID 2984380) is 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
The canonical SMILES for 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate is CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
The InChIKey is YFHRTHRYPMDYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-7-32-21(27)17-11(2)23-22-24(16(25)10-15(33-22)20(26)31-6)18(17)12-8-13(28-3)19(30-5)14(9-12)29-4/h8-10,18H,7H2,1-6H3.
What are the key properties of 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate has a molecular weight of 476.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 2-O-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate is sourced from PubChem (CID 2984380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).