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

C27H30FN3O9S2 — CID 87055387

IUPAC2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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)OC1CCOCC1
InChIInChI=1S/C27H30FN3O9S2/c1-15-21(23-29-9-12-39-23)41-24-22(15)42(35,36)31(27(2,3)25(32)33)26(34)30(24)14-20(40-17-7-10-38-11-8-17)18-13-16(28)5-6-19(18)37-4/h5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H,32,33)/t20-/m0/s1
InChIKeyPUSVASWLWXNANM-FQEVSTJZSA-N
MW623.68 g/mol
LogP4.59
Rot. Bonds9

About 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-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 87055387) has the molecular formula C27H30FN3O9S2 and a molecular weight of 623.68 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-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 CID87055387
Molecular FormulaC27H30FN3O9S2
Molecular Weight623.68 g/mol
Exact Mass623.14
IUPAC Name2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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)OC1CCOCC1
InChIInChI=1S/C27H30FN3O9S2/c1-15-21(23-29-9-12-39-23)41-24-22(15)42(35,36)31(27(2,3)25(32)33)26(34)30(24)14-20(40-17-7-10-38-11-8-17)18-13-16(28)5-6-19(18)37-4/h5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H,32,33)/t20-/m0/s1
InChIKeyPUSVASWLWXNANM-FQEVSTJZSA-N
XLogP4.59
TPSA148.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-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 87055387) is 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-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)OC1CCOCC1.
What is the InChIKey of 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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 PUSVASWLWXNANM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30FN3O9S2/c1-15-21(23-29-9-12-39-23)41-24-22(15)42(35,36)31(27(2,3)25(32)33)26(34)30(24)14-20(40-17-7-10-38-11-8-17)18-13-16(28)5-6-19(18)37-4/h5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H,32,33)/t20-/m0/s1.
What are the key properties of 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-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 623.68 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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 87055387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).