[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C14H16N2O4S — CID 107523332

IUPAC[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ncccc1C#CCO
InChIInChI=1S/C14H16N2O4S/c1-11-10-21(19,20)9-7-16(11)14(18)13-12(5-3-8-17)4-2-6-15-13/h2,4,6,11,17H,7-10H2,1H3
InChIKeyRJOHNNKABXCSRN-UHFFFAOYSA-N
MW308.36 g/mol
LogP-0.32
Rot. Bonds1

About [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 107523332) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID107523332
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ncccc1C#CCO
InChIInChI=1S/C14H16N2O4S/c1-11-10-21(19,20)9-7-16(11)14(18)13-12(5-3-8-17)4-2-6-15-13/h2,4,6,11,17H,7-10H2,1H3
InChIKeyRJOHNNKABXCSRN-UHFFFAOYSA-N
XLogP-0.32
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 107523332) is [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1ncccc1C#CCO.
What is the InChIKey of [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is RJOHNNKABXCSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-11-10-21(19,20)9-7-16(11)14(18)13-12(5-3-8-17)4-2-6-15-13/h2,4,6,11,17H,7-10H2,1H3.
What are the key properties of [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 308.36 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 107523332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).