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

C27H25FN4O3S2 — CID 4513088

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

2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide (PubChem CID 4513088) has the molecular formula C27H25FN4O3S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
• PubChem CID: 4513088
• Molecular Formula: C27H25FN4O3S2
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.14
• IUPAC Name: 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C27H25FN4O3S2/c1-2-35-19-13-11-18(12-14-19)32-26(34)24-20-8-4-6-10-22(20)37-25(24)30-27(32)36-16-23(33)31-29-15-17-7-3-5-9-21(17)28/h3,5,7,9,11-15H,2,4,6,8,10,16H2,1H3,(H,31,33)
• InChIKey: BRHVHAFSPDJZCC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.11
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 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide (CID 4513088) is 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is BRHVHAFSPDJZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S2/c1-2-35-19-13-11-18(12-14-19)32-26(34)24-20-8-4-6-10-22(20)37-25(24)30-27(32)36-16-23(33)31-29-15-17-7-3-5-9-21(17)28/h3,5,7,9,11-15H,2,4,6,8,10,16H2,1H3,(H,31,33).

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

2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide has a molecular weight of 536.65 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4513088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).