2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C11H12N2O4S2 — CID 28890638

IUPAC2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2[nH]c(=S)[nH]c(=O)c2c1C
InChIInChI=1S/C11H12N2O4S2/c1-5-6-8(14)12-11(18)13-9(6)19-7(5)10(15)17-4-3-16-2/h3-4H2,1-2H3,(H2,12,13,14,18)
InChIKeyTYVWNWSAISGMMK-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.76
Rot. Bonds4

About 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28890638) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28890638
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2[nH]c(=S)[nH]c(=O)c2c1C
InChIInChI=1S/C11H12N2O4S2/c1-5-6-8(14)12-11(18)13-9(6)19-7(5)10(15)17-4-3-16-2/h3-4H2,1-2H3,(H2,12,13,14,18)
InChIKeyTYVWNWSAISGMMK-UHFFFAOYSA-N
XLogP1.76
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
2-methoxyethyl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46151336
2-methoxyethyl 5-methyl-4-oxo-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888962
2-methoxyethyl 2-[(3-hydroxypiperidin-1-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55351337
2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42978314
2-methoxyethyl 2-[(2-fluorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9011503
2-methoxyethyl 5-methyl-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 38118672
2-methoxyethyl 2-[(Z)-2-(4-acetamidophenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16554160
2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42914043
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337
2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839756
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 28890638) is 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2[nH]c(=S)[nH]c(=O)c2c1C.
What is the InChIKey of 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TYVWNWSAISGMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-5-6-8(14)12-11(18)13-9(6)19-7(5)10(15)17-4-3-16-2/h3-4H2,1-2H3,(H2,12,13,14,18).
What are the key properties of 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28890638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).