6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one

C23H23FO5S — CID 145042205

IUPAC6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1cc(F)c(Cc2cc3ccccc3s2)cc1C1CC(O)C(=O)C(CO)O1
InChIInChI=1S/C23H23FO5S/c1-2-28-19-10-17(24)14(8-15-7-13-5-3-4-6-22(13)30-15)9-16(19)20-11-18(26)23(27)21(12-25)29-20/h3-7,9-10,18,20-21,25-26H,2,8,11-12H2,1H3
InChIKeyZWHGBBHVXQPNPE-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.78
Rot. Bonds6

About 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one

6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (PubChem CID 145042205) has the molecular formula C23H23FO5S and a molecular weight of 430.50 g/mol. Its IUPAC name is 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
PubChem CID145042205
Molecular FormulaC23H23FO5S
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC Name6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1cc(F)c(Cc2cc3ccccc3s2)cc1C1CC(O)C(=O)C(CO)O1
InChIInChI=1S/C23H23FO5S/c1-2-28-19-10-17(24)14(8-15-7-13-5-3-4-6-22(13)30-15)9-16(19)20-11-18(26)23(27)21(12-25)29-20/h3-7,9-10,18,20-21,25-26H,2,8,11-12H2,1H3
InChIKeyZWHGBBHVXQPNPE-UHFFFAOYSA-N
XLogP3.78
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The IUPAC name of 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (CID 145042205) is 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one.
What is the SMILES notation for 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The canonical SMILES for 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is CCOc1cc(F)c(Cc2cc3ccccc3s2)cc1C1CC(O)C(=O)C(CO)O1.
What is the InChIKey of 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The InChIKey is ZWHGBBHVXQPNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO5S/c1-2-28-19-10-17(24)14(8-15-7-13-5-3-4-6-22(13)30-15)9-16(19)20-11-18(26)23(27)21(12-25)29-20/h3-7,9-10,18,20-21,25-26H,2,8,11-12H2,1H3.
What are the key properties of 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one has a molecular weight of 430.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 145042205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).