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

C27H26N4O3S2 — CID 6879509

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

N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 6879509) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 6879509
• Molecular Formula: C27H26N4O3S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.14
• IUPAC Name: N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1/C=N/NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3
• InChI: InChI=1S/C27H26N4O3S2/c1-17-11-13-19(14-12-17)31-26(33)24-20-8-4-6-10-22(20)36-25(24)29-27(31)35-16-23(32)30-28-15-18-7-3-5-9-21(18)34-2/h3,5,7,9,11-15H,4,6,8,10,16H2,1-2H3,(H,30,32)/b28-15+
• InChIKey: HYUDGYDKQPYKRW-RWPZCVJISA-N
• XLogP: 4.89
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 6879509) is N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccccc1/C=N/NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3.

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

The InChIKey is HYUDGYDKQPYKRW-RWPZCVJISA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-17-11-13-19(14-12-17)31-26(33)24-20-8-4-6-10-22(20)36-25(24)29-27(31)35-16-23(32)30-28-15-18-7-3-5-9-21(18)34-2/h3,5,7,9,11-15H,4,6,8,10,16H2,1-2H3,(H,30,32)/b28-15+.

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

N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 518.66 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6879509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).