ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C24H20ClN3O5S2 — CID 3541258

About ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3541258) has the molecular formula C24H20ClN3O5S2 and a molecular weight of 530.03 g/mol. Its IUPAC name is ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 3541258
• Molecular Formula: C24H20ClN3O5S2
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.05
• IUPAC Name: ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3Cl)c(=O)c2c1C
• InChI: InChI=1S/C24H20ClN3O5S2/c1-3-33-23(30)20-14(2)19-21(35-20)26-24(34-13-15-7-6-9-17(11-15)28(31)32)27(22(19)29)12-16-8-4-5-10-18(16)25/h4-11H,3,12-13H2,1-2H3
• InChIKey: UXVYWALJCAMJEW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 104.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 3541258) is ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3Cl)c(=O)c2c1C.

What is the InChIKey of ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is UXVYWALJCAMJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S2/c1-3-33-23(30)20-14(2)19-21(35-20)26-24(34-13-15-7-6-9-17(11-15)28(31)32)27(22(19)29)12-16-8-4-5-10-18(16)25/h4-11H,3,12-13H2,1-2H3.

What are the key properties of ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 530.03 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3541258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).