[5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate

C17H14F5NO2S — CID 56949381

IUPAC[5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
SMILESCCC(=O)Oc1cc2c(s1)CCN(Cc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C17H14F5NO2S/c1-2-11(24)25-12-5-8-6-23(4-3-10(8)26-12)7-9-13(18)15(20)17(22)16(21)14(9)19/h5H,2-4,6-7H2,1H3
InChIKeyGOHQHNBIHCAQTA-UHFFFAOYSA-N
MW391.36 g/mol
LogP4.32
Rot. Bonds4

About [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate

[5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate (PubChem CID 56949381) has the molecular formula C17H14F5NO2S and a molecular weight of 391.36 g/mol. Its IUPAC name is [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate.

Molecular Properties

Compound Name[5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
PubChem CID56949381
Molecular FormulaC17H14F5NO2S
Molecular Weight391.36 g/mol
Exact Mass391.07
IUPAC Name[5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
SMILESCCC(=O)Oc1cc2c(s1)CCN(Cc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C17H14F5NO2S/c1-2-11(24)25-12-5-8-6-23(4-3-10(8)26-12)7-9-13(18)15(20)17(22)16(21)14(9)19/h5H,2-4,6-7H2,1H3
InChIKeyGOHQHNBIHCAQTA-UHFFFAOYSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate?
The IUPAC name of [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate (CID 56949381) is [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate.
What is the SMILES notation for [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate?
The canonical SMILES for [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate is CCC(=O)Oc1cc2c(s1)CCN(Cc1c(F)c(F)c(F)c(F)c1F)C2.
What is the InChIKey of [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate?
The InChIKey is GOHQHNBIHCAQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO2S/c1-2-11(24)25-12-5-8-6-23(4-3-10(8)26-12)7-9-13(18)15(20)17(22)16(21)14(9)19/h5H,2-4,6-7H2,1H3.
What are the key properties of [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate?
[5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate has a molecular weight of 391.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate is sourced from PubChem (CID 56949381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).