3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate

C26H28ClFN2O6S2 — CID 130370232

About 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate

3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate (PubChem CID 130370232) has the molecular formula C26H28ClFN2O6S2 and a molecular weight of 583.10 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
• PubChem CID: 130370232
• Molecular Formula: C26H28ClFN2O6S2
• Molecular Weight: 583.10 g/mol
• Exact Mass: 582.11
• IUPAC Name: 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
• SMILES: CC1CN(CCCOC(=O)c2ccc(NS(=O)c3cc(-c4cc(F)ccc4O)c(Cl)s3)cc2O)CC(C)O1
• InChI: InChI=1S/C26H28ClFN2O6S2/c1-15-13-30(14-16(2)36-15)8-3-9-35-26(33)19-6-5-18(11-23(19)32)29-38(34)24-12-21(25(27)37-24)20-10-17(28)4-7-22(20)31/h4-7,10-12,15-16,29,31-32H,3,8-9,13-14H2,1-2H3
• InChIKey: ZLJBMVBYISXWOD-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.10
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate?

The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate (CID 130370232) is 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate.

What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate?

The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate is CC1CN(CCCOC(=O)c2ccc(NS(=O)c3cc(-c4cc(F)ccc4O)c(Cl)s3)cc2O)CC(C)O1.

What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate?

The InChIKey is ZLJBMVBYISXWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O6S2/c1-15-13-30(14-16(2)36-15)8-3-9-35-26(33)19-6-5-18(11-23(19)32)29-38(34)24-12-21(25(27)37-24)20-10-17(28)4-7-22(20)31/h4-7,10-12,15-16,29,31-32H,3,8-9,13-14H2,1-2H3.

What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate?

3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate has a molecular weight of 583.10 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate is sourced from PubChem (CID 130370232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).