N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C26H24N4O4S2 — CID 44641098

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 44641098) has the molecular formula C26H24N4O4S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 44641098
• Molecular Formula: C26H24N4O4S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.12
• IUPAC Name: N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C26H24N4O4S2/c1-4-12-30-25(32)23-19(18-8-6-5-7-9-18)15-35-24(23)28-26(30)36-16-22(31)29-27-14-17-10-11-20(33-2)21(13-17)34-3/h4-11,13-15H,1,12,16H2,2-3H3,(H,29,31)/b27-14+
• InChIKey: WJUMDWQMHGRKPL-MZJWZYIUSA-N
• XLogP: 4.57
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 44641098) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2)nc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The InChIKey is WJUMDWQMHGRKPL-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H24N4O4S2/c1-4-12-30-25(32)23-19(18-8-6-5-7-9-18)15-35-24(23)28-26(30)36-16-22(31)29-27-14-17-10-11-20(33-2)21(13-17)34-3/h4-11,13-15H,1,12,16H2,2-3H3,(H,29,31)/b27-14+.

What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 520.64 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 44641098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).