6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol

C21H20ClFO4S2 — CID 123855746

IUPAC6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2cc(Cc3ccc(-c4ccc(F)cc4)s3)c(Cl)s2)CC(O)C1O
InChIInChI=1S/C21H20ClFO4S2/c22-21-12(7-14-5-6-18(28-14)11-1-3-13(23)4-2-11)8-19(29-21)16-9-15(25)20(26)17(10-24)27-16/h1-6,8,15-17,20,24-26H,7,9-10H2
InChIKeyYIKBZPMIUJKXEC-UHFFFAOYSA-N
MW454.97 g/mol
LogP4.40
Rot. Bonds5

About 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol

6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123855746) has the molecular formula C21H20ClFO4S2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID123855746
Molecular FormulaC21H20ClFO4S2
Molecular Weight454.97 g/mol
Exact Mass454.05
IUPAC Name6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2cc(Cc3ccc(-c4ccc(F)cc4)s3)c(Cl)s2)CC(O)C1O
InChIInChI=1S/C21H20ClFO4S2/c22-21-12(7-14-5-6-18(28-14)11-1-3-13(23)4-2-11)8-19(29-21)16-9-15(25)20(26)17(10-24)27-16/h1-6,8,15-17,20,24-26H,7,9-10H2
InChIKeyYIKBZPMIUJKXEC-UHFFFAOYSA-N
XLogP4.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol (CID 123855746) is 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol is OCC1OC(c2cc(Cc3ccc(-c4ccc(F)cc4)s3)c(Cl)s2)CC(O)C1O.
What is the InChIKey of 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is YIKBZPMIUJKXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFO4S2/c22-21-12(7-14-5-6-18(28-14)11-1-3-13(23)4-2-11)8-19(29-21)16-9-15(25)20(26)17(10-24)27-16/h1-6,8,15-17,20,24-26H,7,9-10H2.
What are the key properties of 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol?
6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 454.97 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]thiophen-2-yl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123855746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).