3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one

C22H12F5NOS — CID 122221878

IUPAC3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one
SMILESO=C(CCc1c(F)c(F)c(F)c(F)c1F)c1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C22H12F5NOS/c23-17-12(18(24)20(26)21(27)19(17)25)8-9-14(29)16-11-5-1-2-7-15(11)30-22(16)13-6-3-4-10-28-13/h1-7,10H,8-9H2
InChIKeyLLJZGVGWLVPFOQ-UHFFFAOYSA-N
MW433.40 g/mol
LogP6.47
Rot. Bonds5

About 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one

3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one (PubChem CID 122221878) has the molecular formula C22H12F5NOS and a molecular weight of 433.40 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one
PubChem CID122221878
Molecular FormulaC22H12F5NOS
Molecular Weight433.40 g/mol
Exact Mass433.06
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one
SMILESO=C(CCc1c(F)c(F)c(F)c(F)c1F)c1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C22H12F5NOS/c23-17-12(18(24)20(26)21(27)19(17)25)8-9-14(29)16-11-5-1-2-7-15(11)30-22(16)13-6-3-4-10-28-13/h1-7,10H,8-9H2
InChIKeyLLJZGVGWLVPFOQ-UHFFFAOYSA-N
XLogP6.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one (CID 122221878) is 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one is O=C(CCc1c(F)c(F)c(F)c(F)c1F)c1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one?
The InChIKey is LLJZGVGWLVPFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5NOS/c23-17-12(18(24)20(26)21(27)19(17)25)8-9-14(29)16-11-5-1-2-7-15(11)30-22(16)13-6-3-4-10-28-13/h1-7,10H,8-9H2.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one?
3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one has a molecular weight of 433.40 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)-1-(2-pyridin-2-yl-1-benzothiophen-3-yl)propan-1-one is sourced from PubChem (CID 122221878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).