2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C28H32N6O4S — CID 145320098

About 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 145320098) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 145320098
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: Cc1c(-n2cccn2)sc2c1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2CCc1ccccc1OCCC#N
• InChI: InChI=1S/C28H32N6O4S/c1-18(2)31-26(36)28(4,5)34-23(35)22-19(3)24(33-15-9-14-30-33)39-25(22)32(27(34)37)16-12-20-10-6-7-11-21(20)38-17-8-13-29/h6-7,9-11,14-15,18H,8,12,16-17H2,1-5H3,(H,31,36)
• InChIKey: DXDXUYJEYDMVSH-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 145320098) is 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is Cc1c(-n2cccn2)sc2c1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2CCc1ccccc1OCCC#N.

What is the InChIKey of 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The InChIKey is DXDXUYJEYDMVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-18(2)31-26(36)28(4,5)34-23(35)22-19(3)24(33-15-9-14-30-33)39-25(22)32(27(34)37)16-12-20-10-6-7-11-21(20)38-17-8-13-29/h6-7,9-11,14-15,18H,8,12,16-17H2,1-5H3,(H,31,36).

What are the key properties of 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 548.67 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 145320098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).