ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate

C11H13NO3S — CID 972820

IUPACethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)c(C)[nH]c1=S
InChIInChI=1S/C11H13NO3S/c1-4-15-11(14)9-5-8(7(3)13)6(2)12-10(9)16/h5H,4H2,1-3H3,(H,12,16)
InChIKeyFRFGCRZMDCQJKT-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.43
Rot. Bonds3

About ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate

ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 972820) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID972820
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Nameethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)c(C)[nH]c1=S
InChIInChI=1S/C11H13NO3S/c1-4-15-11(14)9-5-8(7(3)13)6(2)12-10(9)16/h5H,4H2,1-3H3,(H,12,16)
InChIKeyFRFGCRZMDCQJKT-UHFFFAOYSA-N
XLogP2.43
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate
CID 135439319
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 131014077
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
CID 14964584
ethyl 5-methoxy-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 69225135
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
CID 45378502
ethyl 5-acetyl-2-amino-1-methyl-6-oxopyridine-3-carboxylate
CID 2997731
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate (CID 972820) is ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C(C)=O)c(C)[nH]c1=S.
What is the InChIKey of ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is FRFGCRZMDCQJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-4-15-11(14)9-5-8(7(3)13)6(2)12-10(9)16/h5H,4H2,1-3H3,(H,12,16).
What are the key properties of ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 972820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).