N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

C27H27N3O3S2 — CID 44640437

About N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 44640437) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
• PubChem CID: 44640437
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2ccccc2OCC)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C27H27N3O3S2/c1-5-15-30-26(32)23-20(19-13-11-17(3)12-14-19)16-34-25(23)29-27(30)35-18(4)24(31)28-21-9-7-8-10-22(21)33-6-2/h5,7-14,16,18H,1,6,15H2,2-4H3,(H,28,31)
• InChIKey: CBIICOJIAGUXCP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	6.14
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 N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?

The IUPAC name of N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 44640437) is N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

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

The canonical SMILES for N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is C=CCn1c(SC(C)C(=O)Nc2ccccc2OCC)nc2scc(-c3ccc(C)cc3)c2c1=O.

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

The InChIKey is CBIICOJIAGUXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-5-15-30-26(32)23-20(19-13-11-17(3)12-14-19)16-34-25(23)29-27(30)35-18(4)24(31)28-21-9-7-8-10-22(21)33-6-2/h5,7-14,16,18H,1,6,15H2,2-4H3,(H,28,31).

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

N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 505.67 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 44640437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).