2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide

C23H21N3O2S2 — CID 3383063

About 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide (PubChem CID 3383063) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
• PubChem CID: 3383063
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C23H21N3O2S2/c1-4-12-26-22(28)20-14(2)15(3)30-21(20)25-23(26)29-13-19(27)24-18-11-7-9-16-8-5-6-10-17(16)18/h4-11H,1,12-13H2,2-3H3,(H,24,27)
• InChIKey: NHYUOJUKPZJWPQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.14
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-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide (CID 3383063) is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide is C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2sc(C)c(C)c2c1=O.

What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide?

The InChIKey is NHYUOJUKPZJWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-4-12-26-22(28)20-14(2)15(3)30-21(20)25-23(26)29-13-19(27)24-18-11-7-9-16-8-5-6-10-17(16)18/h4-11H,1,12-13H2,2-3H3,(H,24,27).

What are the key properties of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide?

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide has a molecular weight of 435.57 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 3383063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).