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

C20H20N2O6S — CID 1301747

IUPAC7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2[C@H]1c1cccc(OC)c1
InChIInChI=1S/C20H20N2O6S/c1-5-28-19(25)16-11(2)21-20-22(15(23)10-14(29-20)18(24)27-4)17(16)12-7-6-8-13(9-12)26-3/h6-10,17H,5H2,1-4H3/t17-/m0/s1
InChIKeyNBUNQZCEDIIGOF-KRWDZBQOSA-N
MW416.46 g/mol
LogP2.58
Rot. Bonds5

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

7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate (PubChem CID 1301747) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
PubChem CID1301747
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2[C@H]1c1cccc(OC)c1
InChIInChI=1S/C20H20N2O6S/c1-5-28-19(25)16-11(2)21-20-22(15(23)10-14(29-20)18(24)27-4)17(16)12-7-6-8-13(9-12)26-3/h6-10,17H,5H2,1-4H3/t17-/m0/s1
InChIKeyNBUNQZCEDIIGOF-KRWDZBQOSA-N
XLogP2.58
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (6S)-6-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 98355361
ethyl 6-(2,3-dimethoxyphenyl)-2-[(4-ethoxycarbonylphenyl)carbamoyl]-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 17118432
ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154807
ethyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154502
ethyl (5R)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358573
ethyl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1238082
ethyl (2Z,5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2241568
ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98405630
ethyl (2R,5S)-2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143184
ethyl (2Z)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5290807
ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126383828
ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22303445

Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
The IUPAC name of 7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate (CID 1301747) is 7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
The canonical SMILES for 7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate is CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2[C@H]1c1cccc(OC)c1.
What is the InChIKey of 7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
The InChIKey is NBUNQZCEDIIGOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-5-28-19(25)16-11(2)21-20-22(15(23)10-14(29-20)18(24)27-4)17(16)12-7-6-8-13(9-12)26-3/h6-10,17H,5H2,1-4H3/t17-/m0/s1.
What are the key properties of 7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 2-O-methyl (6S)-6-(3-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate is sourced from PubChem (CID 1301747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).