2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane

C26H31FO2S — CID 59281662

IUPAC2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane
SMILESCCC1OC(OC)(c2ccc(F)c(Cc3cc4ccccc4s3)c2)C(C)C(C)C1C
InChIInChI=1S/C26H31FO2S/c1-6-24-17(3)16(2)18(4)26(28-5,29-24)21-11-12-23(27)20(13-21)15-22-14-19-9-7-8-10-25(19)30-22/h7-14,16-18,24H,6,15H2,1-5H3
InChIKeyHQIYTCVZQKPZPE-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.15
Rot. Bonds5

About 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane (PubChem CID 59281662) has the molecular formula C26H31FO2S and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane
PubChem CID59281662
Molecular FormulaC26H31FO2S
Molecular Weight426.60 g/mol
Exact Mass426.20
IUPAC Name2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane
SMILESCCC1OC(OC)(c2ccc(F)c(Cc3cc4ccccc4s3)c2)C(C)C(C)C1C
InChIInChI=1S/C26H31FO2S/c1-6-24-17(3)16(2)18(4)26(28-5,29-24)21-11-12-23(27)20(13-21)15-22-14-19-9-7-8-10-25(19)30-22/h7-14,16-18,24H,6,15H2,1-5H3
InChIKeyHQIYTCVZQKPZPE-UHFFFAOYSA-N
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane?
The IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane (CID 59281662) is 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane.
What is the SMILES notation for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane?
The canonical SMILES for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane is CCC1OC(OC)(c2ccc(F)c(Cc3cc4ccccc4s3)c2)C(C)C(C)C1C.
What is the InChIKey of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane?
The InChIKey is HQIYTCVZQKPZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO2S/c1-6-24-17(3)16(2)18(4)26(28-5,29-24)21-11-12-23(27)20(13-21)15-22-14-19-9-7-8-10-25(19)30-22/h7-14,16-18,24H,6,15H2,1-5H3.
What are the key properties of 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane?
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane has a molecular weight of 426.60 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane is sourced from PubChem (CID 59281662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).