ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate

C24H22ClN3O4S2 — CID 28692323

About ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 28692323) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 28692323
• Molecular Formula: C24H22ClN3O4S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.07
• IUPAC Name: ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Cn1c(C)nc2sc(CC)cc2c1=O
• InChI: InChI=1S/C24H22ClN3O4S2/c1-4-16-10-17-21(34-16)26-13(3)28(23(17)30)11-19(29)27-22-20(24(31)32-5-2)18(12-33-22)14-6-8-15(25)9-7-14/h6-10,12H,4-5,11H2,1-3H3,(H,27,29)
• InChIKey: KQPJRXFXHXFVLN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate (CID 28692323) is ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Cn1c(C)nc2sc(CC)cc2c1=O.

What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?

The InChIKey is KQPJRXFXHXFVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c1-4-16-10-17-21(34-16)26-13(3)28(23(17)30)11-19(29)27-22-20(24(31)32-5-2)18(12-33-22)14-6-8-15(25)9-7-14/h6-10,12H,4-5,11H2,1-3H3,(H,27,29).

What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?

ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 516.04 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-chlorophenyl)-2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 28692323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).