6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one

C27H22BrN3O4S — CID 23408544

About 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one

6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 23408544) has the molecular formula C27H22BrN3O4S and a molecular weight of 564.46 g/mol. Its IUPAC name is 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
• PubChem CID: 23408544
• Molecular Formula: C27H22BrN3O4S
• Molecular Weight: 564.46 g/mol
• Exact Mass: 563.05
• IUPAC Name: 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
• SMILES: C=CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(CC)c(-c5ccc(Br)cc5)c4c3=O)cc21
• InChI: InChI=1S/C27H22BrN3O4S/c1-3-11-31-19-12-17(7-10-21(19)35-14-23(31)33)20(32)13-30-15-29-26-25(27(30)34)24(22(4-2)36-26)16-5-8-18(28)9-6-16/h3,5-10,12,15H,1,4,11,13-14H2,2H3
• InChIKey: RWKWWQJERRHDIV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.46
LogP ≤ 5	5.24
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-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 23408544) is 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(CC)c(-c5ccc(Br)cc5)c4c3=O)cc21.

What is the InChIKey of 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

The InChIKey is RWKWWQJERRHDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O4S/c1-3-11-31-19-12-17(7-10-21(19)35-14-23(31)33)20(32)13-30-15-29-26-25(27(30)34)24(22(4-2)36-26)16-5-8-18(28)9-6-16/h3,5-10,12,15H,1,4,11,13-14H2,2H3.

What are the key properties of 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 564.46 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).