N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide

C22H22ClFN4O3S — CID 22333758

About N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide

N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide (PubChem CID 22333758) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
• PubChem CID: 22333758
• Molecular Formula: C22H22ClFN4O3S
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.11
• IUPAC Name: N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
• SMILES: O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCCC(=O)Nc1ccc(F)cc1Cl
• InChI: InChI=1S/C22H22ClFN4O3S/c23-15-10-13(24)7-8-16(15)27-18(29)6-3-9-25-19(30)11-28-12-26-21-20(22(28)31)14-4-1-2-5-17(14)32-21/h7-8,10,12H,1-6,9,11H2,(H,25,30)(H,27,29)
• InChIKey: XZQYMBSRJGEJDV-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?

The IUPAC name of N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide (CID 22333758) is N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide.

What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?

The canonical SMILES for N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide is O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCCC(=O)Nc1ccc(F)cc1Cl.

What is the InChIKey of N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?

The InChIKey is XZQYMBSRJGEJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c23-15-10-13(24)7-8-16(15)27-18(29)6-3-9-25-19(30)11-28-12-26-21-20(22(28)31)14-4-1-2-5-17(14)32-21/h7-8,10,12H,1-6,9,11H2,(H,25,30)(H,27,29).

What are the key properties of N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?

N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide has a molecular weight of 476.96 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide is sourced from PubChem (CID 22333758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).