2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C23H21ClN4O4S — CID 34427285

About 2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 34427285) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 34427285
• Molecular Formula: C23H21ClN4O4S
• Molecular Weight: 484.97 g/mol
• Exact Mass: 484.10
• IUPAC Name: 2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)c1sc2nc(/C(Cl)=C/c3cnn(Cc4ccccc4)c3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H21ClN4O4S/c1-14-18-21(29)26-20(27-22(18)33-19(14)23(30)32-9-8-31-2)17(24)10-16-11-25-28(13-16)12-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,26,27,29)/b17-10-
• InChIKey: FITVCYLDCCZRDS-YVLHZVERSA-N
• XLogP: 4.08
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.97
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 34427285) is 2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2nc(/C(Cl)=C/c3cnn(Cc4ccccc4)c3)[nH]c(=O)c2c1C.

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

The InChIKey is FITVCYLDCCZRDS-YVLHZVERSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c1-14-18-21(29)26-20(27-22(18)33-19(14)23(30)32-9-8-31-2)17(24)10-16-11-25-28(13-16)12-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,26,27,29)/b17-10-.

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

2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 484.97 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 34427285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).