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

C25H20BrFN4O2S2 — CID 4501459

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

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide (PubChem CID 4501459) has the molecular formula C25H20BrFN4O2S2 and a molecular weight of 571.50 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-[(3-fluorophenyl)methylideneamino]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-[(3-fluorophenyl)methylideneamino]acetamide
• PubChem CID: 4501459
• Molecular Formula: C25H20BrFN4O2S2
• Molecular Weight: 571.50 g/mol
• Exact Mass: 570.02
• IUPAC Name: 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3)NN=Cc1cccc(F)c1
• InChI: InChI=1S/C25H20BrFN4O2S2/c26-16-8-10-18(11-9-16)31-24(33)22-19-6-1-2-7-20(19)35-23(22)29-25(31)34-14-21(32)30-28-13-15-4-3-5-17(27)12-15/h3-5,8-13H,1-2,6-7,14H2,(H,30,32)
• InChIKey: WHRAYEZTZYBGCB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	5.47
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-[(3-fluorophenyl)methylideneamino]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-[(3-fluorophenyl)methylideneamino]acetamide (CID 4501459) is 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]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-[(3-fluorophenyl)methylideneamino]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-[(3-fluorophenyl)methylideneamino]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3)NN=Cc1cccc(F)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-[(3-fluorophenyl)methylideneamino]acetamide?

The InChIKey is WHRAYEZTZYBGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O2S2/c26-16-8-10-18(11-9-16)31-24(33)22-19-6-1-2-7-20(19)35-23(22)29-25(31)34-14-21(32)30-28-13-15-4-3-5-17(27)12-15/h3-5,8-13H,1-2,6-7,14H2,(H,30,32).

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-[(3-fluorophenyl)methylideneamino]acetamide?

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide has a molecular weight of 571.50 g/mol, XLogP of 5.47, 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-[(3-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4501459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).