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

C28H25N3O4S2 — CID 23408553

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

6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 23408553) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
• PubChem CID: 23408553
• Molecular Formula: C28H25N3O4S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.13
• IUPAC Name: 6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
• SMILES: C=CCN1C(=O)COc2ccc(C(=O)CSc3nc4scc(-c5ccc(C(C)C)cc5)c4c(=O)[nH]3)cc21
• InChI: InChI=1S/C28H25N3O4S2/c1-4-11-31-21-12-19(9-10-23(21)35-13-24(31)33)22(32)15-37-28-29-26(34)25-20(14-36-27(25)30-28)18-7-5-17(6-8-18)16(2)3/h4-10,12,14,16H,1,11,13,15H2,2-3H3,(H,29,30,34)
• InChIKey: BONVPARVCIJJDA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
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)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 23408553) is 6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]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)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2ccc(C(=O)CSc3nc4scc(-c5ccc(C(C)C)cc5)c4c(=O)[nH]3)cc21.

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

The InChIKey is BONVPARVCIJJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-4-11-31-21-12-19(9-10-23(21)35-13-24(31)33)22(32)15-37-28-29-26(34)25-20(14-36-27(25)30-28)18-7-5-17(6-8-18)16(2)3/h4-10,12,14,16H,1,11,13,15H2,2-3H3,(H,29,30,34).

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

6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 531.66 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 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)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).