2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide

C26H21Cl3N4O2S2 — CID 5157982

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

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide (PubChem CID 5157982) has the molecular formula C26H21Cl3N4O2S2 and a molecular weight of 591.97 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide
• PubChem CID: 5157982
• Molecular Formula: C26H21Cl3N4O2S2
• Molecular Weight: 591.97 g/mol
• Exact Mass: 590.02
• IUPAC Name: 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H21Cl3N4O2S2/c1-14(18-11-8-16(28)12-20(18)29)31-32-22(34)13-36-26-30-24-23(19-4-2-3-5-21(19)37-24)25(35)33(26)17-9-6-15(27)7-10-17/h6-12H,2-5,13H2,1H3,(H,32,34)
• InChIKey: CPBUGZMRNSWFMM-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.97
LogP ≤ 5	6.92
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-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide (CID 5157982) is 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)c1ccc(Cl)cc1Cl.

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

The InChIKey is CPBUGZMRNSWFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3N4O2S2/c1-14(18-11-8-16(28)12-20(18)29)31-32-22(34)13-36-26-30-24-23(19-4-2-3-5-21(19)37-24)25(35)33(26)17-9-6-15(27)7-10-17/h6-12H,2-5,13H2,1H3,(H,32,34).

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

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide has a molecular weight of 591.97 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 5157982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).