2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide

C31H27N3O3S2 — CID 44640427

About 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide

2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide (PubChem CID 44640427) has the molecular formula C31H27N3O3S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
• PubChem CID: 44640427
• Molecular Formula: C31H27N3O3S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C31H27N3O3S2/c1-4-18-34-30(36)27-26(22-12-10-20(2)11-13-22)19-38-29(27)33-31(34)39-21(3)28(35)32-23-14-16-25(17-15-23)37-24-8-6-5-7-9-24/h4-17,19,21H,1,18H2,2-3H3,(H,32,35)
• InChIKey: IYSZLJUQADKNTA-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	7.53
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 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?

The IUPAC name of 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide (CID 44640427) is 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide.

What is the SMILES notation for 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?

The canonical SMILES for 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide is C=CCn1c(SC(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O.

What is the InChIKey of 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?

The InChIKey is IYSZLJUQADKNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S2/c1-4-18-34-30(36)27-26(22-12-10-20(2)11-13-22)19-38-29(27)33-31(34)39-21(3)28(35)32-23-14-16-25(17-15-23)37-24-8-6-5-7-9-24/h4-17,19,21H,1,18H2,2-3H3,(H,32,35).

What are the key properties of 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?

2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide has a molecular weight of 553.71 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 44640427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).