2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C14H18N2O4S — CID 167752505

IUPAC2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCOC1CC(N2C(=O)Nc3cc(C)ccc3S2(=O)=O)C1
InChIInChI=1S/C14H18N2O4S/c1-3-20-11-7-10(8-11)16-14(17)15-12-6-9(2)4-5-13(12)21(16,18)19/h4-6,10-11H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyMTCZOPZEDWBRGR-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.10
Rot. Bonds3

About 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 167752505) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID167752505
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCOC1CC(N2C(=O)Nc3cc(C)ccc3S2(=O)=O)C1
InChIInChI=1S/C14H18N2O4S/c1-3-20-11-7-10(8-11)16-14(17)15-12-6-9(2)4-5-13(12)21(16,18)19/h4-6,10-11H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyMTCZOPZEDWBRGR-UHFFFAOYSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 167752505) is 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CCOC1CC(N2C(=O)Nc3cc(C)ccc3S2(=O)=O)C1.
What is the InChIKey of 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MTCZOPZEDWBRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-20-11-7-10(8-11)16-14(17)15-12-6-9(2)4-5-13(12)21(16,18)19/h4-6,10-11H,3,7-8H2,1-2H3,(H,15,17).
What are the key properties of 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 310.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycyclobutyl)-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 167752505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).