2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one

C23H27NO4S — CID 134485214

IUPAC2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one
SMILESC=CC(O)OCCCN(C)CCCOc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C23H27NO4S/c1-3-22(25)28-15-7-13-24(2)12-6-14-27-17-10-11-21-19(16-17)23(26)18-8-4-5-9-20(18)29-21/h3-5,8-11,16,22,25H,1,6-7,12-15H2,2H3
InChIKeyWWJUCTGTWKZSAX-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.03
Rot. Bonds11

About 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one

2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one (PubChem CID 134485214) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one.

Molecular Properties

Compound Name2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one
PubChem CID134485214
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one
SMILESC=CC(O)OCCCN(C)CCCOc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C23H27NO4S/c1-3-22(25)28-15-7-13-24(2)12-6-14-27-17-10-11-21-19(16-17)23(26)18-8-4-5-9-20(18)29-21/h3-5,8-11,16,22,25H,1,6-7,12-15H2,2H3
InChIKeyWWJUCTGTWKZSAX-UHFFFAOYSA-N
XLogP4.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-ethoxythioxanthen-9-one
CID 14150410
2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 137384220
N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 126487155
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate
CID 144801614
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
CID 167430697
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one?
The IUPAC name of 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one (CID 134485214) is 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one.
What is the SMILES notation for 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one?
The canonical SMILES for 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one is C=CC(O)OCCCN(C)CCCOc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one?
The InChIKey is WWJUCTGTWKZSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-3-22(25)28-15-7-13-24(2)12-6-14-27-17-10-11-21-19(16-17)23(26)18-8-4-5-9-20(18)29-21/h3-5,8-11,16,22,25H,1,6-7,12-15H2,2H3.
What are the key properties of 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one?
2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one has a molecular weight of 413.54 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-hydroxyprop-2-enoxy)propyl-methylamino]propoxy]thioxanthen-9-one is sourced from PubChem (CID 134485214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).