2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

C26H25N3O2S3 — CID 16520157

About 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 16520157) has the molecular formula C26H25N3O2S3 and a molecular weight of 507.71 g/mol. Its IUPAC name is 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

• Compound Name: 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• PubChem CID: 16520157
• Molecular Formula: C26H25N3O2S3
• Molecular Weight: 507.71 g/mol
• Exact Mass: 507.11
• IUPAC Name: 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• SMILES: C=CCn1c(SC(C)C(=O)NC2CCCc3ccccc32)nc2scc(-c3cccs3)c2c1=O
• InChI: InChI=1S/C26H25N3O2S3/c1-3-13-29-25(31)22-19(21-12-7-14-32-21)15-33-24(22)28-26(29)34-16(2)23(30)27-20-11-6-9-17-8-4-5-10-18(17)20/h3-5,7-8,10,12,14-16,20H,1,6,9,11,13H2,2H3,(H,27,30)
• InChIKey: JXPYGUCSDNQRRT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	6.05
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-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

The IUPAC name of 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (CID 16520157) is 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

What is the SMILES notation for 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

The canonical SMILES for 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is C=CCn1c(SC(C)C(=O)NC2CCCc3ccccc32)nc2scc(-c3cccs3)c2c1=O.

What is the InChIKey of 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

The InChIKey is JXPYGUCSDNQRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S3/c1-3-13-29-25(31)22-19(21-12-7-14-32-21)15-33-24(22)28-26(29)34-16(2)23(30)27-20-11-6-9-17-8-4-5-10-18(17)20/h3-5,7-8,10,12,14-16,20H,1,6,9,11,13H2,2H3,(H,27,30).

What are the key properties of 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 507.71 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 16520157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).