methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C26H19N3O4S4 — CID 23907824

About methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 23907824) has the molecular formula C26H19N3O4S4 and a molecular weight of 565.72 g/mol. Its IUPAC name is methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• PubChem CID: 23907824
• Molecular Formula: C26H19N3O4S4
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.03
• IUPAC Name: methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2cccs2)csc1NC(=O)CC(=O)CSc1ncnc2sc(-c3ccccc3)cc12
• InChI: InChI=1S/C26H19N3O4S4/c1-33-26(32)22-18(19-8-5-9-34-19)13-36-25(22)29-21(31)10-16(30)12-35-23-17-11-20(15-6-3-2-4-7-15)37-24(17)28-14-27-23/h2-9,11,13-14H,10,12H2,1H3,(H,29,31)
• InChIKey: HFNWFAGZRHYHGB-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 23907824) is methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is COC(=O)c1c(-c2cccs2)csc1NC(=O)CC(=O)CSc1ncnc2sc(-c3ccccc3)cc12.

What is the InChIKey of methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The InChIKey is HFNWFAGZRHYHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S4/c1-33-26(32)22-18(19-8-5-9-34-19)13-36-25(22)29-21(31)10-16(30)12-35-23-17-11-20(15-6-3-2-4-7-15)37-24(17)28-14-27-23/h2-9,11,13-14H,10,12H2,1H3,(H,29,31).

What are the key properties of methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 565.72 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 23907824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).