(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate

C11H14N2O4S — CID 61320542

IUPAC(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate
SMILESCc1ncc(N)cc1C(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14N2O4S/c1-7-10(4-8(12)5-13-7)11(14)17-9-2-3-18(15,16)6-9/h4-5,9H,2-3,6,12H2,1H3
InChIKeyQPHJRRUNTNOVIC-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.32
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate

(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate (PubChem CID 61320542) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate
PubChem CID61320542
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate
SMILESCc1ncc(N)cc1C(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14N2O4S/c1-7-10(4-8(12)5-13-7)11(14)17-9-2-3-18(15,16)6-9/h4-5,9H,2-3,6,12H2,1H3
InChIKeyQPHJRRUNTNOVIC-UHFFFAOYSA-N
XLogP0.32
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-(1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 54917004
(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate
CID 61314348
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
(1,1-dioxothiolan-3-yl) 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66125465
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
oxolan-2-ylmethyl 5-amino-2-methylpyridine-3-carboxylate
CID 61310245
(1-amino-1-oxopropan-2-yl) 5-amino-2-methylpyridine-3-carboxylate
CID 61321689
2-ethylbutyl 5-amino-2-methylpyridine-3-carboxylate
CID 82930895
5-amino-N-cyclohexyl-2-methylpyridine-3-carboxamide
CID 61039080
(5-amino-2-methyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762866
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
5-amino-2-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 54917300

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate (CID 61320542) is (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate is Cc1ncc(N)cc1C(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate?
The InChIKey is QPHJRRUNTNOVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-7-10(4-8(12)5-13-7)11(14)17-9-2-3-18(15,16)6-9/h4-5,9H,2-3,6,12H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate?
(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 61320542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).