2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C21H20ClFO4S — CID 58178530

IUPAC2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)C(O)C(O)C1F
InChIInChI=1S/C21H20ClFO4S/c22-15-6-5-12(21-20(26)19(25)18(23)16(10-24)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,24-26H,9-10H2
InChIKeyDCMIGJKWGAGXPD-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.64
Rot. Bonds4

About 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 58178530) has the molecular formula C21H20ClFO4S and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID58178530
Molecular FormulaC21H20ClFO4S
Molecular Weight422.91 g/mol
Exact Mass422.08
IUPAC Name2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)C(O)C(O)C1F
InChIInChI=1S/C21H20ClFO4S/c22-15-6-5-12(21-20(26)19(25)18(23)16(10-24)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,24-26H,9-10H2
InChIKeyDCMIGJKWGAGXPD-UHFFFAOYSA-N
XLogP3.64
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 58178530) is 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is OCC1OC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)C(O)C(O)C1F.
What is the InChIKey of 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is DCMIGJKWGAGXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFO4S/c22-15-6-5-12(21-20(26)19(25)18(23)16(10-24)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,24-26H,9-10H2.
What are the key properties of 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 422.91 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 58178530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).