2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H17N3O3S — CID 28889110

About 2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28889110) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 28889110
• Molecular Formula: C21H17N3O3S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.10
• IUPAC Name: 2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(C(=O)OCCc2ccccc2)sc2nc(-c3cccnc3)[nH]c(=O)c12
• InChI: InChI=1S/C21H17N3O3S/c1-13-16-19(25)23-18(15-8-5-10-22-12-15)24-20(16)28-17(13)21(26)27-11-9-14-6-3-2-4-7-14/h2-8,10,12H,9,11H2,1H3,(H,23,24,25)
• InChIKey: CZEVRTPWZZMBLJ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 28889110) is 2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCc2ccccc2)sc2nc(-c3cccnc3)[nH]c(=O)c12.

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

The InChIKey is CZEVRTPWZZMBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-16-19(25)23-18(15-8-5-10-22-12-15)24-20(16)28-17(13)21(26)27-11-9-14-6-3-2-4-7-14/h2-8,10,12H,9,11H2,1H3,(H,23,24,25).

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

2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28889110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).