(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one

C21H19FO2S — CID 118973868

IUPAC(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one
SMILESC[C@@H]1CC(=O)C[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1
InChIInChI=1S/C21H19FO2S/c1-13-8-17(23)12-20(24-13)14-6-7-19(22)16(9-14)11-18-10-15-4-2-3-5-21(15)25-18/h2-7,9-10,13,20H,8,11-12H2,1H3/t13-,20-/m1/s1
InChIKeyAUFYNHOJCXUVAL-ZUOKHONESA-N
MW354.45 g/mol
LogP5.44
Rot. Bonds3

About (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one

(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one (PubChem CID 118973868) has the molecular formula C21H19FO2S and a molecular weight of 354.45 g/mol. Its IUPAC name is (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one
PubChem CID118973868
Molecular FormulaC21H19FO2S
Molecular Weight354.45 g/mol
Exact Mass354.11
IUPAC Name(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one
SMILESC[C@@H]1CC(=O)C[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1
InChIInChI=1S/C21H19FO2S/c1-13-8-17(23)12-20(24-13)14-6-7-19(22)16(9-14)11-18-10-15-4-2-3-5-21(15)25-18/h2-7,9-10,13,20H,8,11-12H2,1H3/t13-,20-/m1/s1
InChIKeyAUFYNHOJCXUVAL-ZUOKHONESA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one?
The IUPAC name of (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one (CID 118973868) is (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one.
What is the SMILES notation for (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one?
The canonical SMILES for (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one is C[C@@H]1CC(=O)C[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1.
What is the InChIKey of (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one?
The InChIKey is AUFYNHOJCXUVAL-ZUOKHONESA-N. The full InChI is InChI=1S/C21H19FO2S/c1-13-8-17(23)12-20(24-13)14-6-7-19(22)16(9-14)11-18-10-15-4-2-3-5-21(15)25-18/h2-7,9-10,13,20H,8,11-12H2,1H3/t13-,20-/m1/s1.
What are the key properties of (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one?
(2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one has a molecular weight of 354.45 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxan-4-one is sourced from PubChem (CID 118973868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).