7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate

C21H26F3NO3S — CID 164525451

IUPAC7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate
SMILESCCC(=O)OCCCCCCCN(C)c1cc(=O)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H26F3NO3S/c1-3-19(26)28-12-8-6-4-5-7-11-25(2)17-14-20(27)29-18-13-15(21(22,23)24)9-10-16(17)18/h9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyFOTSQUZTHBWNIE-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.62
Rot. Bonds10

About 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate

7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate (PubChem CID 164525451) has the molecular formula C21H26F3NO3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate.

Molecular Properties

Compound Name7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate
PubChem CID164525451
Molecular FormulaC21H26F3NO3S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate
SMILESCCC(=O)OCCCCCCCN(C)c1cc(=O)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H26F3NO3S/c1-3-19(26)28-12-8-6-4-5-7-11-25(2)17-14-20(27)29-18-13-15(21(22,23)24)9-10-16(17)18/h9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyFOTSQUZTHBWNIE-UHFFFAOYSA-N
XLogP5.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate?
The IUPAC name of 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate (CID 164525451) is 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate.
What is the SMILES notation for 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate?
The canonical SMILES for 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate is CCC(=O)OCCCCCCCN(C)c1cc(=O)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate?
The InChIKey is FOTSQUZTHBWNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3S/c1-3-19(26)28-12-8-6-4-5-7-11-25(2)17-14-20(27)29-18-13-15(21(22,23)24)9-10-16(17)18/h9-10,13-14H,3-8,11-12H2,1-2H3.
What are the key properties of 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate?
7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate has a molecular weight of 429.50 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl-[2-oxo-7-(trifluoromethyl)thiochromen-4-yl]amino]heptyl propanoate is sourced from PubChem (CID 164525451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).