N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C26H24N4O3S2 — CID 171919637

About N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 171919637) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 171919637
• Molecular Formula: C26H24N4O3S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.13
• IUPAC Name: N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CC1CCc2c(sc3nc(SCC(=O)N/N=C/c4ccc(O)cc4)n(-c4ccccc4)c(=O)c23)C1
• InChI: InChI=1S/C26H24N4O3S2/c1-16-7-12-20-21(13-16)35-24-23(20)25(33)30(18-5-3-2-4-6-18)26(28-24)34-15-22(32)29-27-14-17-8-10-19(31)11-9-17/h2-6,8-11,14,16,31H,7,12-13,15H2,1H3,(H,29,32)/b27-14+
• InChIKey: AABFIJRBBOANMV-MZJWZYIUSA-N
• XLogP: 4.52
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 171919637) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CC1CCc2c(sc3nc(SCC(=O)N/N=C/c4ccc(O)cc4)n(-c4ccccc4)c(=O)c23)C1.

What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is AABFIJRBBOANMV-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-16-7-12-20-21(13-16)35-24-23(20)25(33)30(18-5-3-2-4-6-18)26(28-24)34-15-22(32)29-27-14-17-8-10-19(31)11-9-17/h2-6,8-11,14,16,31H,7,12-13,15H2,1H3,(H,29,32)/b27-14+.

What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 504.64 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 171919637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).