(2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate

C12H11N3O4S — CID 15476695

IUPAC(2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cn(CC(=O)On2ccccc2=S)c(=O)[nH]c1=O
InChIInChI=1S/C12H11N3O4S/c1-8-6-14(12(18)13-11(8)17)7-10(16)19-15-5-3-2-4-9(15)20/h2-6H,7H2,1H3,(H,13,17,18)
InChIKeyVRDJMGWVNIGORZ-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.03
Rot. Bonds3

About (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate

(2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 15476695) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID15476695
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name(2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cn(CC(=O)On2ccccc2=S)c(=O)[nH]c1=O
InChIInChI=1S/C12H11N3O4S/c1-8-6-14(12(18)13-11(8)17)7-10(16)19-15-5-3-2-4-9(15)20/h2-6H,7H2,1H3,(H,13,17,18)
InChIKeyVRDJMGWVNIGORZ-UHFFFAOYSA-N
XLogP0.03
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 166334199
5-methyl-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734826
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 45280797
5-methyl-1-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]pyrimidine-2,4-dione
CID 60734768
methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 10713526

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate (CID 15476695) is (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate is Cc1cn(CC(=O)On2ccccc2=S)c(=O)[nH]c1=O.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is VRDJMGWVNIGORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-8-6-14(12(18)13-11(8)17)7-10(16)19-15-5-3-2-4-9(15)20/h2-6H,7H2,1H3,(H,13,17,18).
What are the key properties of (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
(2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 293.30 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 15476695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).