2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol

C25H31N3O8S2 — CID 144744495

IUPAC2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol
SMILESCC(C)O.COc1ccccc1CCN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O
InChIInChI=1S/C22H23N3O7S2.C3H8O/c1-13-16-19(26)25(22(2,3)21(27)28)34(29,30)24(11-9-14-7-5-6-8-15(14)31-4)20(16)33-17(13)18-23-10-12-32-18;1-3(2)4/h5-8,10,12H,9,11H2,1-4H3,(H,27,28);3-4H,1-2H3
InChIKeyHOCGIJZBDANEON-UHFFFAOYSA-N
MW565.67 g/mol
LogP3.72
Rot. Bonds7

About 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol

2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol (PubChem CID 144744495) has the molecular formula C25H31N3O8S2 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol.

Molecular Properties

Compound Name2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol
PubChem CID144744495
Molecular FormulaC25H31N3O8S2
Molecular Weight565.67 g/mol
Exact Mass565.16
IUPAC Name2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol
SMILESCC(C)O.COc1ccccc1CCN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O
InChIInChI=1S/C22H23N3O7S2.C3H8O/c1-13-16-19(26)25(22(2,3)21(27)28)34(29,30)24(11-9-14-7-5-6-8-15(14)31-4)20(16)33-17(13)18-23-10-12-32-18;1-3(2)4/h5-8,10,12H,9,11H2,1-4H3,(H,27,28);3-4H,1-2H3
InChIKeyHOCGIJZBDANEON-UHFFFAOYSA-N
XLogP3.72
TPSA150.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol with MolForge

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Related Compounds

2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid
CID 121449904
2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid
CID 166814050
7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide
CID 166814209
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide
CID 121449879
2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 134570089
2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 137417177
3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134570065
(2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate
CID 166814188
2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid
CID 134420086
2-[1-[2-(2-ethoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[2-(2-ethoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 160597502
tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
CID 121286762
2-[1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yloxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 146622910

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol?
The IUPAC name of 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol (CID 144744495) is 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol.
What is the SMILES notation for 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol?
The canonical SMILES for 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol is CC(C)O.COc1ccccc1CCN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O.
What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol?
The InChIKey is HOCGIJZBDANEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S2.C3H8O/c1-13-16-19(26)25(22(2,3)21(27)28)34(29,30)24(11-9-14-7-5-6-8-15(14)31-4)20(16)33-17(13)18-23-10-12-32-18;1-3(2)4/h5-8,10,12H,9,11H2,1-4H3,(H,27,28);3-4H,1-2H3.
What are the key properties of 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol?
2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol has a molecular weight of 565.67 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol is sourced from PubChem (CID 144744495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).