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

C11H16N2O5S — CID 113464761

IUPAC2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC#CCNC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H16N2O5S/c1-2-3-4-12-11(16)13-5-6-19(17,18)8-9(13)7-10(14)15/h9H,4-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyOWTIXHKUIHVQEN-UHFFFAOYSA-N
MW288.32 g/mol
LogP-0.71
Rot. Bonds3

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

2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 113464761) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID113464761
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC#CCNC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H16N2O5S/c1-2-3-4-12-11(16)13-5-6-19(17,18)8-9(13)7-10(14)15/h9H,4-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyOWTIXHKUIHVQEN-UHFFFAOYSA-N
XLogP-0.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic 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-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 113464761) is 2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC#CCNC(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is OWTIXHKUIHVQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-2-3-4-12-11(16)13-5-6-19(17,18)8-9(13)7-10(14)15/h9H,4-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 288.32 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 113464761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).