ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

C14H16N2O3S — CID 3150775

About ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 3150775) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
• PubChem CID: 3150775
• Molecular Formula: C14H16N2O3S
• Molecular Weight: 292.36 g/mol
• Exact Mass: 292.09
• IUPAC Name: ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
• SMILES: CCOC(=O)c1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
• InChI: InChI=1S/C14H16N2O3S/c1-3-19-14(18)11-15-12(17)10-8-5-4-7(2)6-9(8)20-13(10)16-11/h7H,3-6H2,1-2H3,(H,15,16,17)
• InChIKey: GWSLJFLKRMSCQG-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.36
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?

The IUPAC name of ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (CID 3150775) is ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.

What is the SMILES notation for ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?

The canonical SMILES for ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3.

What is the InChIKey of ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?

The InChIKey is GWSLJFLKRMSCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-19-14(18)11-15-12(17)10-8-5-4-7(2)6-9(8)20-13(10)16-11/h7H,3-6H2,1-2H3,(H,15,16,17).

What are the key properties of ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?

ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 3150775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).