4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione

C25H16Cl3F2N3O5S — CID 177238469

About 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione

4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione (PubChem CID 177238469) has the molecular formula C25H16Cl3F2N3O5S and a molecular weight of 614.84 g/mol. Its IUPAC name is 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione.

Molecular Properties

• Compound Name: 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione
• PubChem CID: 177238469
• Molecular Formula: C25H16Cl3F2N3O5S
• Molecular Weight: 614.84 g/mol
• Exact Mass: 612.98
• IUPAC Name: 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione
• SMILES: O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2ccc(N3C(=O)COCC3=O)cc2C1
• InChI: InChI=1S/C25H16Cl3F2N3O5S/c26-15-2-1-3-16(27)22(15)39-17-7-18(25(28,29)30)31-23(36)21(17)24(37)32-8-12-4-5-14(6-13(12)9-32)33-19(34)10-38-11-20(33)35/h1-7H,8-11H2,(H,31,36)
• InChIKey: SNSNQDLIINEPNA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.84
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione?

The IUPAC name of 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione (CID 177238469) is 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione.

What is the SMILES notation for 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione?

The canonical SMILES for 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione is O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2ccc(N3C(=O)COCC3=O)cc2C1.

What is the InChIKey of 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione?

The InChIKey is SNSNQDLIINEPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3F2N3O5S/c26-15-2-1-3-16(27)22(15)39-17-7-18(25(28,29)30)31-23(36)21(17)24(37)32-8-12-4-5-14(6-13(12)9-32)33-19(34)10-38-11-20(33)35/h1-7H,8-11H2,(H,31,36).

What are the key properties of 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione?

4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione has a molecular weight of 614.84 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]morpholine-3,5-dione is sourced from PubChem (CID 177238469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).