ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H18Cl2N2O3S — CID 6254956

About ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 6254956) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 6254956
• Molecular Formula: C20H18Cl2N2O3S
• Molecular Weight: 437.35 g/mol
• Exact Mass: 436.04
• IUPAC Name: ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(/C(=C\c3ccccc3Cl)CCCl)[nH]c(=O)c2c1C
• InChI: InChI=1S/C20H18Cl2N2O3S/c1-3-27-20(26)16-11(2)15-18(25)23-17(24-19(15)28-16)13(8-9-21)10-12-6-4-5-7-14(12)22/h4-7,10H,3,8-9H2,1-2H3,(H,23,24,25)/b13-10-
• InChIKey: FZXPVQLXOOTQOI-RAXLEYEMSA-N
• XLogP: 5.29
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.35
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 6254956) is ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(/C(=C\c3ccccc3Cl)CCCl)[nH]c(=O)c2c1C.

What is the InChIKey of ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is FZXPVQLXOOTQOI-RAXLEYEMSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c1-3-27-20(26)16-11(2)15-18(25)23-17(24-19(15)28-16)13(8-9-21)10-12-6-4-5-7-14(12)22/h4-7,10H,3,8-9H2,1-2H3,(H,23,24,25)/b13-10-.

What are the key properties of ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 437.35 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 6254956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).