N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C23H21N3O3S3 — CID 16520149

About N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 16520149) has the molecular formula C23H21N3O3S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
• PubChem CID: 16520149
• Molecular Formula: C23H21N3O3S3
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.07
• IUPAC Name: N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2ccccc2OC)nc2scc(-c3cccs3)c2c1=O
• InChI: InChI=1S/C23H21N3O3S3/c1-4-11-26-22(28)19-15(18-10-7-12-30-18)13-31-21(19)25-23(26)32-14(2)20(27)24-16-8-5-6-9-17(16)29-3/h4-10,12-14H,1,11H2,2-3H3,(H,24,27)
• InChIKey: SYMHCOVROGTWNG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?

The IUPAC name of N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 16520149) is N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)Nc2ccccc2OC)nc2scc(-c3cccs3)c2c1=O.

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

The InChIKey is SYMHCOVROGTWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S3/c1-4-11-26-22(28)19-15(18-10-7-12-30-18)13-31-21(19)25-23(26)32-14(2)20(27)24-16-8-5-6-9-17(16)29-3/h4-10,12-14H,1,11H2,2-3H3,(H,24,27).

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

N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 483.64 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 16520149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).