3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide

C19H21F2NO2S2 — CID 86948452

IUPAC3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCOC1CCCc2ccccc21)c1sccc1SC(F)F
InChIInChI=1S/C19H21F2NO2S2/c20-19(21)26-16-9-12-25-17(16)18(23)22-10-4-11-24-15-8-3-6-13-5-1-2-7-14(13)15/h1-2,5,7,9,12,15,19H,3-4,6,8,10-11H2,(H,22,23)
InChIKeyOJUUCKUOHWZQDX-UHFFFAOYSA-N
MW397.51 g/mol
LogP5.28
Rot. Bonds8

About 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide

3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide (PubChem CID 86948452) has the molecular formula C19H21F2NO2S2 and a molecular weight of 397.51 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide
PubChem CID86948452
Molecular FormulaC19H21F2NO2S2
Molecular Weight397.51 g/mol
Exact Mass397.10
IUPAC Name3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCOC1CCCc2ccccc21)c1sccc1SC(F)F
InChIInChI=1S/C19H21F2NO2S2/c20-19(21)26-16-9-12-25-17(16)18(23)22-10-4-11-24-15-8-3-6-13-5-1-2-7-14(13)15/h1-2,5,7,9,12,15,19H,3-4,6,8,10-11H2,(H,22,23)
InChIKeyOJUUCKUOHWZQDX-UHFFFAOYSA-N
XLogP5.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide?
The IUPAC name of 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide (CID 86948452) is 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide is O=C(NCCCOC1CCCc2ccccc21)c1sccc1SC(F)F.
What is the InChIKey of 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide?
The InChIKey is OJUUCKUOHWZQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S2/c20-19(21)26-16-9-12-25-17(16)18(23)22-10-4-11-24-15-8-3-6-13-5-1-2-7-14(13)15/h1-2,5,7,9,12,15,19H,3-4,6,8,10-11H2,(H,22,23).
What are the key properties of 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide?
3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide has a molecular weight of 397.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 86948452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).