2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C13H16N2O3S2 — CID 2873908

IUPAC2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)NC1c1cccs1
InChIInChI=1S/C13H16N2O3S2/c1-8-10(12(16)18-6-5-17-2)11(15-13(19)14-8)9-4-3-7-20-9/h3-4,7,11H,5-6H2,1-2H3,(H2,14,15,19)
InChIKeyWBDJHQRWSNWTIB-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.73
Rot. Bonds5

About 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2873908) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2873908
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)NC1c1cccs1
InChIInChI=1S/C13H16N2O3S2/c1-8-10(12(16)18-6-5-17-2)11(15-13(19)14-8)9-4-3-7-20-9/h3-4,7,11H,5-6H2,1-2H3,(H2,14,15,19)
InChIKeyWBDJHQRWSNWTIB-UHFFFAOYSA-N
XLogP1.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2873908) is 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=S)NC1c1cccs1.
What is the InChIKey of 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WBDJHQRWSNWTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-8-10(12(16)18-6-5-17-2)11(15-13(19)14-8)9-4-3-7-20-9/h3-4,7,11H,5-6H2,1-2H3,(H2,14,15,19).
What are the key properties of 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 312.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2873908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).