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

C26H21BrCl2N4O2S2 — CID 3260505

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

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide (PubChem CID 3260505) has the molecular formula C26H21BrCl2N4O2S2 and a molecular weight of 636.42 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
• PubChem CID: 3260505
• Molecular Formula: C26H21BrCl2N4O2S2
• Molecular Weight: 636.42 g/mol
• Exact Mass: 633.97
• IUPAC Name: 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H21BrCl2N4O2S2/c1-14(15-6-11-19(28)20(29)12-15)31-32-22(34)13-36-26-30-24-23(18-4-2-3-5-21(18)37-24)25(35)33(26)17-9-7-16(27)8-10-17/h6-12H,2-5,13H2,1H3,(H,32,34)
• InChIKey: CYHLXBXYVPTJAR-UHFFFAOYSA-N
• XLogP: 7.03
• 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	636.42
LogP ≤ 5	7.03
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-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide (CID 3260505) is 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is CYHLXBXYVPTJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrCl2N4O2S2/c1-14(15-6-11-19(28)20(29)12-15)31-32-22(34)13-36-26-30-24-23(18-4-2-3-5-21(18)37-24)25(35)33(26)17-9-7-16(27)8-10-17/h6-12H,2-5,13H2,1H3,(H,32,34).

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

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide has a molecular weight of 636.42 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3260505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).