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

C31H28N4O2S2 — CID 5235616

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

2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide (PubChem CID 5235616) has the molecular formula C31H28N4O2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide
• PubChem CID: 5235616
• Molecular Formula: C31H28N4O2S2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.17
• IUPAC Name: 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide
• SMILES: CC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)c1ccc2ccccc2c1
• InChI: InChI=1S/C31H28N4O2S2/c1-19-11-15-24(16-12-19)35-30(37)28-25-9-5-6-10-26(25)39-29(28)32-31(35)38-18-27(36)34-33-20(2)22-14-13-21-7-3-4-8-23(21)17-22/h3-4,7-8,11-17H,5-6,9-10,18H2,1-2H3,(H,34,36)
• InChIKey: XXMBQSVPFNTZAN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide (CID 5235616) is 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide.

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

The canonical SMILES for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide is CC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)c1ccc2ccccc2c1.

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

The InChIKey is XXMBQSVPFNTZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S2/c1-19-11-15-24(16-12-19)35-30(37)28-25-9-5-6-10-26(25)39-29(28)32-31(35)38-18-27(36)34-33-20(2)22-14-13-21-7-3-4-8-23(21)17-22/h3-4,7-8,11-17H,5-6,9-10,18H2,1-2H3,(H,34,36).

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

2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide has a molecular weight of 552.73 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)acetamide is sourced from PubChem (CID 5235616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).