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

C26H28ClFN2O6S2 — CID 130370232

IUPAC3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
SMILESCC1CN(CCCOC(=O)c2ccc(NS(=O)c3cc(-c4cc(F)ccc4O)c(Cl)s3)cc2O)CC(C)O1
InChIInChI=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
InChIKeyZLJBMVBYISXWOD-UHFFFAOYSA-N
MW583.10 g/mol
LogP5.41
Rot. Bonds9

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 Name3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
PubChem CID130370232
Molecular FormulaC26H28ClFN2O6S2
Molecular Weight583.10 g/mol
Exact Mass582.11
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
SMILESCC1CN(CCCOC(=O)c2ccc(NS(=O)c3cc(-c4cc(F)ccc4O)c(Cl)s3)cc2O)CC(C)O1
InChIInChI=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
InChIKeyZLJBMVBYISXWOD-UHFFFAOYSA-N
XLogP5.41
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
CID 130370106
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610538
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2346530
3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55629184
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-fluorophenyl)urea
CID 51334001
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-fluorophenyl)propanamide
CID 771352
3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 158874140
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837351
pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
CID 130370031
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 159252012
2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-fluorophenol
CID 113356760
hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
CID 130370093

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).