2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

C28H29N3O2S2 — CID 44640440

About 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 44640440) has the molecular formula C28H29N3O2S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
• PubChem CID: 44640440
• Molecular Formula: C28H29N3O2S2
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2c(C)cc(C)cc2C)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C28H29N3O2S2/c1-7-12-31-27(33)23-22(21-10-8-16(2)9-11-21)15-34-26(23)30-28(31)35-20(6)25(32)29-24-18(4)13-17(3)14-19(24)5/h7-11,13-15,20H,1,12H2,2-6H3,(H,29,32)
• InChIKey: PENRGPHVCGITCX-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	6.66
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-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?

The IUPAC name of 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (CID 44640440) is 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)propanamide?

The canonical SMILES for 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is C=CCn1c(SC(C)C(=O)Nc2c(C)cc(C)cc2C)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-(2,4,6-trimethylphenyl)propanamide?

The InChIKey is PENRGPHVCGITCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S2/c1-7-12-31-27(33)23-22(21-10-8-16(2)9-11-21)15-34-26(23)30-28(31)35-20(6)25(32)29-24-18(4)13-17(3)14-19(24)5/h7-11,13-15,20H,1,12H2,2-6H3,(H,29,32).

What are the key properties of 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?

2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 503.69 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 44640440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).