(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol

C21H21FO3S — CID 118973870

IUPAC(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol
SMILESC[C@@H]1C[C@H](O)[C@H](O)[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1
InChIInChI=1S/C21H21FO3S/c1-12-8-18(23)20(24)21(25-12)14-6-7-17(22)15(9-14)11-16-10-13-4-2-3-5-19(13)26-16/h2-7,9-10,12,18,20-21,23-24H,8,11H2,1H3/t12-,18+,20+,21+/m1/s1
InChIKeySLAOQJIBEFDRTO-UDOIGCHKSA-N
MW372.46 g/mol
LogP4.20
Rot. Bonds3

About (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol

(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol (PubChem CID 118973870) has the molecular formula C21H21FO3S and a molecular weight of 372.46 g/mol. Its IUPAC name is (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol
PubChem CID118973870
Molecular FormulaC21H21FO3S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol
SMILESC[C@@H]1C[C@H](O)[C@H](O)[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1
InChIInChI=1S/C21H21FO3S/c1-12-8-18(23)20(24)21(25-12)14-6-7-17(22)15(9-14)11-16-10-13-4-2-3-5-19(13)26-16/h2-7,9-10,12,18,20-21,23-24H,8,11H2,1H3/t12-,18+,20+,21+/m1/s1
InChIKeySLAOQJIBEFDRTO-UDOIGCHKSA-N
XLogP4.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol?
The IUPAC name of (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol (CID 118973870) is (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol?
The canonical SMILES for (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol is C[C@@H]1C[C@H](O)[C@H](O)[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)O1.
What is the InChIKey of (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol?
The InChIKey is SLAOQJIBEFDRTO-UDOIGCHKSA-N. The full InChI is InChI=1S/C21H21FO3S/c1-12-8-18(23)20(24)21(25-12)14-6-7-17(22)15(9-14)11-16-10-13-4-2-3-5-19(13)26-16/h2-7,9-10,12,18,20-21,23-24H,8,11H2,1H3/t12-,18+,20+,21+/m1/s1.
What are the key properties of (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol?
(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol has a molecular weight of 372.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol is sourced from PubChem (CID 118973870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).