2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile

C22H21NO5S — CID 123815334

IUPAC2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile
SMILESN#Cc1cc(O)c(C2OC(CO)CC(O)C2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H21NO5S/c23-10-14-8-18(25)17(22-21(27)19(26)9-15(11-24)28-22)7-13(14)6-16-5-12-3-1-2-4-20(12)29-16/h1-5,7-8,15,19,21-22,24-27H,6,9,11H2
InChIKeyQNFURZYTWRWHPJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.61
Rot. Bonds4

About 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile

2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile (PubChem CID 123815334) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile
PubChem CID123815334
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile
SMILESN#Cc1cc(O)c(C2OC(CO)CC(O)C2O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C22H21NO5S/c23-10-14-8-18(25)17(22-21(27)19(26)9-15(11-24)28-22)7-13(14)6-16-5-12-3-1-2-4-20(12)29-16/h1-5,7-8,15,19,21-22,24-27H,6,9,11H2
InChIKeyQNFURZYTWRWHPJ-UHFFFAOYSA-N
XLogP2.61
TPSA113.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile?
The IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile (CID 123815334) is 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile.
What is the SMILES notation for 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile?
The canonical SMILES for 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile is N#Cc1cc(O)c(C2OC(CO)CC(O)C2O)cc1Cc1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile?
The InChIKey is QNFURZYTWRWHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c23-10-14-8-18(25)17(22-21(27)19(26)9-15(11-24)28-22)7-13(14)6-16-5-12-3-1-2-4-20(12)29-16/h1-5,7-8,15,19,21-22,24-27H,6,9,11H2.
What are the key properties of 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile?
2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile has a molecular weight of 411.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile is sourced from PubChem (CID 123815334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).