2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid

C30H25ClFN3O6S — CID 123576931

About 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid

2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid (PubChem CID 123576931) has the molecular formula C30H25ClFN3O6S and a molecular weight of 610.06 g/mol. Its IUPAC name is 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid
• PubChem CID: 123576931
• Molecular Formula: C30H25ClFN3O6S
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.11
• IUPAC Name: 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid
• SMILES: CCC(CC)(C(=O)O)C(=O)OOc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C30H25ClFN3O6S/c1-3-30(4-2,28(36)37)29(38)41-40-20-9-10-21-24(14-20)42-27-25(21)26(33-16-34-27)35-19-8-11-23(22(31)13-19)39-15-17-6-5-7-18(32)12-17/h5-14,16H,3-4,15H2,1-2H3,(H,36,37)(H,33,34,35)
• InChIKey: IWJKZFRYZAMEJY-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid?

The IUPAC name of 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid (CID 123576931) is 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid.

What is the SMILES notation for 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid?

The canonical SMILES for 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)OOc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid?

The InChIKey is IWJKZFRYZAMEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O6S/c1-3-30(4-2,28(36)37)29(38)41-40-20-9-10-21-24(14-20)42-27-25(21)26(33-16-34-27)35-19-8-11-23(22(31)13-19)39-15-17-6-5-7-18(32)12-17/h5-14,16H,3-4,15H2,1-2H3,(H,36,37)(H,33,34,35).

What are the key properties of 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid?

2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid has a molecular weight of 610.06 g/mol, XLogP of 7.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid is sourced from PubChem (CID 123576931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).