2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C25H22ClN3O5S — CID 40862412

About 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40862412) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 40862412
• Molecular Formula: C25H22ClN3O5S
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.10
• IUPAC Name: 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(Cl)cccc1NC(=O)Cn1cnc2sc(C(=O)OCCOc3ccccc3)c(C)c2c1=O
• InChI: InChI=1S/C25H22ClN3O5S/c1-15-18(26)9-6-10-19(15)28-20(30)13-29-14-27-23-21(24(29)31)16(2)22(35-23)25(32)34-12-11-33-17-7-4-3-5-8-17/h3-10,14H,11-13H2,1-2H3,(H,28,30)
• InChIKey: JZEMXERQHWOFLX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	4.60
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-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40862412) is 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(Cl)cccc1NC(=O)Cn1cnc2sc(C(=O)OCCOc3ccccc3)c(C)c2c1=O.

What is the InChIKey of 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is JZEMXERQHWOFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-15-18(26)9-6-10-19(15)28-20(30)13-29-14-27-23-21(24(29)31)16(2)22(35-23)25(32)34-12-11-33-17-7-4-3-5-8-17/h3-10,14H,11-13H2,1-2H3,(H,28,30).

What are the key properties of 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 511.99 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40862412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).