methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C16H19N3O3S — CID 71909173

About methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 71909173) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 71909173
• Molecular Formula: C16H19N3O3S
• Molecular Weight: 333.41 g/mol
• Exact Mass: 333.11
• IUPAC Name: methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1sc2nc(CN3CC=C(C)CC3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C16H19N3O3S/c1-9-4-6-19(7-5-9)8-11-17-14(20)12-10(2)13(16(21)22-3)23-15(12)18-11/h4H,5-8H2,1-3H3,(H,17,18,20)
• InChIKey: FXVIXOKIYUSQAI-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.41
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 71909173) is methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CN3CC=C(C)CC3)[nH]c(=O)c2c1C.

What is the InChIKey of methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is FXVIXOKIYUSQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9-4-6-19(7-5-9)8-11-17-14(20)12-10(2)13(16(21)22-3)23-15(12)18-11/h4H,5-8H2,1-3H3,(H,17,18,20).

What are the key properties of methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 71909173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).