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]acetic acid

C20H19N3O7S2 — CID 87055540

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]acetic acid
SMILESCOc1ccccc1CCN1c2sc(-c3ncco3)c(C)c2C(=O)N(CC(=O)O)S1(=O)=O
InChIInChI=1S/C20H19N3O7S2/c1-12-16-19(26)23(11-15(24)25)32(27,28)22(9-7-13-5-3-4-6-14(13)29-2)20(16)31-17(12)18-21-8-10-30-18/h3-6,8,10H,7,9,11H2,1-2H3,(H,24,25)
InChIKeyNKDGIGXXZCBWLB-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.55
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]acetic acid

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]acetic acid (PubChem CID 87055540) has the molecular formula C20H19N3O7S2 and a molecular weight of 477.52 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]acetic acid.

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]acetic acid
PubChem CID87055540
Molecular FormulaC20H19N3O7S2
Molecular Weight477.52 g/mol
Exact Mass477.07
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]acetic acid
SMILESCOc1ccccc1CCN1c2sc(-c3ncco3)c(C)c2C(=O)N(CC(=O)O)S1(=O)=O
InChIInChI=1S/C20H19N3O7S2/c1-12-16-19(26)23(11-15(24)25)32(27,28)22(9-7-13-5-3-4-6-14(13)29-2)20(16)31-17(12)18-21-8-10-30-18/h3-6,8,10H,7,9,11H2,1-2H3,(H,24,25)
InChIKeyNKDGIGXXZCBWLB-UHFFFAOYSA-N
XLogP2.55
TPSA130.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]acetic acid?
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]acetic acid (CID 87055540) 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]acetic acid.
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]acetic acid?
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]acetic acid is COc1ccccc1CCN1c2sc(-c3ncco3)c(C)c2C(=O)N(CC(=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]acetic acid?
The InChIKey is NKDGIGXXZCBWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S2/c1-12-16-19(26)23(11-15(24)25)32(27,28)22(9-7-13-5-3-4-6-14(13)29-2)20(16)31-17(12)18-21-8-10-30-18/h3-6,8,10H,7,9,11H2,1-2H3,(H,24,25).
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]acetic acid?
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]acetic acid has a molecular weight of 477.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]acetic acid is sourced from PubChem (CID 87055540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).