6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one

C28H25N3O4S — CID 23408547

About 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one

6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 23408547) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
• PubChem CID: 23408547
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
• SMILES: C=CCN1C(=O)COc2ccc(C(=O)Cn3cnc4scc(-c5ccc(C(C)C)cc5)c4c3=O)cc21
• InChI: InChI=1S/C28H25N3O4S/c1-4-11-31-22-12-20(9-10-24(22)35-14-25(31)33)23(32)13-30-16-29-27-26(28(30)34)21(15-36-27)19-7-5-18(6-8-19)17(2)3/h4-10,12,15-17H,1,11,13-14H2,2-3H3
• InChIKey: UJVKHTWCSBAMBU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 23408547) is 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2ccc(C(=O)Cn3cnc4scc(-c5ccc(C(C)C)cc5)c4c3=O)cc21.

What is the InChIKey of 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

The InChIKey is UJVKHTWCSBAMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-4-11-31-22-12-20(9-10-24(22)35-14-25(31)33)23(32)13-30-16-29-27-26(28(30)34)21(15-36-27)19-7-5-18(6-8-19)17(2)3/h4-10,12,15-17H,1,11,13-14H2,2-3H3.

What are the key properties of 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 499.59 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).