2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid

C25H28FN3O8S2 — CID 87055460

IUPAC2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)cc1[C@H](CN1C(=O)N(C(C)(C)C(=O)O)S(=O)(=O)c2c1sc(-c1ncco1)c2C)OC(C)C
InChIInChI=1S/C25H28FN3O8S2/c1-13(2)37-18(16-11-15(26)7-8-17(16)35-6)12-28-22-20(14(3)19(38-22)21-27-9-10-36-21)39(33,34)29(24(28)32)25(4,5)23(30)31/h7-11,13,18H,12H2,1-6H3,(H,30,31)/t18-/m0/s1
InChIKeyVAASZQPOLMTOBY-SFHVURJKSA-N
MW581.64 g/mol
LogP4.82
Rot. Bonds9

About 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid

2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid (PubChem CID 87055460) has the molecular formula C25H28FN3O8S2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid
PubChem CID87055460
Molecular FormulaC25H28FN3O8S2
Molecular Weight581.64 g/mol
Exact Mass581.13
IUPAC Name2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)cc1[C@H](CN1C(=O)N(C(C)(C)C(=O)O)S(=O)(=O)c2c1sc(-c1ncco1)c2C)OC(C)C
InChIInChI=1S/C25H28FN3O8S2/c1-13(2)37-18(16-11-15(26)7-8-17(16)35-6)12-28-22-20(14(3)19(38-22)21-27-9-10-36-21)39(33,34)29(24(28)32)25(4,5)23(30)31/h7-11,13,18H,12H2,1-6H3,(H,30,31)/t18-/m0/s1
InChIKeyVAASZQPOLMTOBY-SFHVURJKSA-N
XLogP4.82
TPSA139.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid (CID 87055460) is 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid is COc1ccc(F)cc1[C@H](CN1C(=O)N(C(C)(C)C(=O)O)S(=O)(=O)c2c1sc(-c1ncco1)c2C)OC(C)C.
What is the InChIKey of 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid?
The InChIKey is VAASZQPOLMTOBY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28FN3O8S2/c1-13(2)37-18(16-11-15(26)7-8-17(16)35-6)12-28-22-20(14(3)19(38-22)21-27-9-10-36-21)39(33,34)29(24(28)32)25(4,5)23(30)31/h7-11,13,18H,12H2,1-6H3,(H,30,31)/t18-/m0/s1.
What are the key properties of 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid?
2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid has a molecular weight of 581.64 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 87055460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).