2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C11H15N3O5S — CID 80518663

IUPAC2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCOc1ccnc(N2CCS(=O)(=O)CC2CC(=O)O)n1
InChIInChI=1S/C11H15N3O5S/c1-19-9-2-3-12-11(13-9)14-4-5-20(17,18)7-8(14)6-10(15)16/h2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyAMDLEPSQWLSFKD-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.44
Rot. Bonds4

About 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518663) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518663
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCOc1ccnc(N2CCS(=O)(=O)CC2CC(=O)O)n1
InChIInChI=1S/C11H15N3O5S/c1-19-9-2-3-12-11(13-9)14-4-5-20(17,18)7-8(14)6-10(15)16/h2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyAMDLEPSQWLSFKD-UHFFFAOYSA-N
XLogP-0.44
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518663) is 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is COc1ccnc(N2CCS(=O)(=O)CC2CC(=O)O)n1.
What is the InChIKey of 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is AMDLEPSQWLSFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-19-9-2-3-12-11(13-9)14-4-5-20(17,18)7-8(14)6-10(15)16/h2-3,8H,4-7H2,1H3,(H,15,16).
What are the key properties of 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 301.32 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).