butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

C26H24ClN3O4S — CID 40883479

About butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40883479) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 40883479
• Molecular Formula: C26H24ClN3O4S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.12
• IUPAC Name: butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)cc1
• InChI: InChI=1S/C26H24ClN3O4S/c1-3-4-13-34-26(33)18-7-11-20(12-8-18)29-21(31)14-30-15-28-24-23(25(30)32)22(16(2)35-24)17-5-9-19(27)10-6-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,29,31)
• InChIKey: OQGVRHJYYXHNCL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40883479) is butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)cc1.

What is the InChIKey of butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

The InChIKey is OQGVRHJYYXHNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-3-4-13-34-26(33)18-7-11-20(12-8-18)29-21(31)14-30-15-28-24-23(25(30)32)22(16(2)35-24)17-5-9-19(27)10-6-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,29,31).

What are the key properties of butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 510.02 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40883479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).