2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid

C13H18N2O4S — CID 81040091

IUPAC2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C13H18N2O4S/c1-8-6-9(2)15-12(11(8)13(16)17)14-7-10-4-3-5-20(10,18)19/h6,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIHSFFIZXXHVDRP-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.39
Rot. Bonds4

About 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid

2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81040091) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID81040091
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C13H18N2O4S/c1-8-6-9(2)15-12(11(8)13(16)17)14-7-10-4-3-5-20(10,18)19/h6,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIHSFFIZXXHVDRP-UHFFFAOYSA-N
XLogP1.39
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid (CID 81040091) is 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(NCC2CCCS2(=O)=O)n1.
What is the InChIKey of 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is IHSFFIZXXHVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-6-9(2)15-12(11(8)13(16)17)14-7-10-4-3-5-20(10,18)19/h6,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid?
2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81040091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).