ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate

C23H20ClN3O4S2 — CID 40823861

About ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 40823861) has the molecular formula C23H20ClN3O4S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 40823861
• Molecular Formula: C23H20ClN3O4S2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.06
• IUPAC Name: ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C23H20ClN3O4S2/c1-4-31-23(30)19-16(14-5-7-15(24)8-6-14)10-32-21(19)26-17(28)9-27-11-25-20-18(22(27)29)12(2)13(3)33-20/h5-8,10-11H,4,9H2,1-3H3,(H,26,28)
• InChIKey: AQORUDVEBUGJMY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	5.27
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-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate (CID 40823861) is ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-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-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O.

What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?

The InChIKey is AQORUDVEBUGJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2/c1-4-31-23(30)19-16(14-5-7-15(24)8-6-14)10-32-21(19)26-17(28)9-27-11-25-20-18(22(27)29)12(2)13(3)33-20/h5-8,10-11H,4,9H2,1-3H3,(H,26,28).

What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?

ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 502.02 g/mol, XLogP of 5.27, 6 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-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 40823861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).