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

C28H33N3O9S2 — CID 121449904

IUPAC2-[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
SMILESCOc1ccccc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O)OC1CCC(O)CC1
InChIInChI=1S/C28H33N3O9S2/c1-16-22-25(33)31(28(2,3)27(34)35)42(36,37)30(26(22)41-23(16)24-29-13-14-39-24)15-21(19-7-5-6-8-20(19)38-4)40-18-11-9-17(32)10-12-18/h5-8,13-14,17-18,21,32H,9-12,15H2,1-4H3,(H,34,35)/t17?,18?,21-/m0/s1
InChIKeyMMENGMSWGXBSTL-NGICGMGXSA-N
MW619.72 g/mol
LogP4.15
Rot. Bonds9

About 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

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 (PubChem CID 121449904) has the molecular formula C28H33N3O9S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID121449904
Molecular FormulaC28H33N3O9S2
Molecular Weight619.72 g/mol
Exact Mass619.17
IUPAC Name2-[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
SMILESCOc1ccccc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O)OC1CCC(O)CC1
InChIInChI=1S/C28H33N3O9S2/c1-16-22-25(33)31(28(2,3)27(34)35)42(36,37)30(26(22)41-23(16)24-29-13-14-39-24)15-21(19-7-5-6-8-20(19)38-4)40-18-11-9-17(32)10-12-18/h5-8,13-14,17-18,21,32H,9-12,15H2,1-4H3,(H,34,35)/t17?,18?,21-/m0/s1
InChIKeyMMENGMSWGXBSTL-NGICGMGXSA-N
XLogP4.15
TPSA159.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.72
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O)OC1CCC(O)CC1.
What is the InChIKey of 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?
The InChIKey is MMENGMSWGXBSTL-NGICGMGXSA-N. The full InChI is InChI=1S/C28H33N3O9S2/c1-16-22-25(33)31(28(2,3)27(34)35)42(36,37)30(26(22)41-23(16)24-29-13-14-39-24)15-21(19-7-5-6-8-20(19)38-4)40-18-11-9-17(32)10-12-18/h5-8,13-14,17-18,21,32H,9-12,15H2,1-4H3,(H,34,35)/t17?,18?,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 619.72 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121449904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).