2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide

C27H27N3O2S2 — CID 2450514

About 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 2450514) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 2450514
• Molecular Formula: C27H27N3O2S2
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.15
• IUPAC Name: 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
• SMILES: C=CCn1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C27H27N3O2S2/c1-3-16-30-26(32)24-22(21-12-8-5-9-13-21)17-33-25(24)29-27(30)34-18-23(31)28-19(2)14-15-20-10-6-4-7-11-20/h3-13,17,19H,1,14-16,18H2,2H3,(H,28,31)/t19-/m1/s1
• InChIKey: MJKVLBXLJMULTQ-LJQANCHMSA-N
• XLogP: 5.54
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 2450514) is 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide is C=CCn1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide?

The InChIKey is MJKVLBXLJMULTQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-3-16-30-26(32)24-22(21-12-8-5-9-13-21)17-33-25(24)29-27(30)34-18-23(31)28-19(2)14-15-20-10-6-4-7-11-20/h3-13,17,19H,1,14-16,18H2,2H3,(H,28,31)/t19-/m1/s1.

What are the key properties of 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide?

2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 489.67 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 2450514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).