2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol

C25H23ClO3S — CID 143173213

IUPAC2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)CC(c2cc(Cc3cc4cc(Cl)ccc4s3)cc3ccccc23)O1
InChIInChI=1S/C25H23ClO3S/c26-18-5-6-25-17(10-18)11-21(30-25)8-15-7-16-3-1-2-4-22(16)23(9-15)24-13-19(28)12-20(14-27)29-24/h1-7,9-11,19-20,24,27-28H,8,12-14H2
InChIKeyDRJKEYVABHRWBV-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.87
Rot. Bonds4

About 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol

2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143173213) has the molecular formula C25H23ClO3S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143173213
Molecular FormulaC25H23ClO3S
Molecular Weight438.98 g/mol
Exact Mass438.11
IUPAC Name2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)CC(c2cc(Cc3cc4cc(Cl)ccc4s3)cc3ccccc23)O1
InChIInChI=1S/C25H23ClO3S/c26-18-5-6-25-17(10-18)11-21(30-25)8-15-7-16-3-1-2-4-22(16)23(9-15)24-13-19(28)12-20(14-27)29-24/h1-7,9-11,19-20,24,27-28H,8,12-14H2
InChIKeyDRJKEYVABHRWBV-UHFFFAOYSA-N
XLogP5.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10093626
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843397
(3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360457
(2S,3R,4R,5S,6R)-2-[3-(5-Fluorobenzo[b]-thiophen-2-ylmethyl)naphthalen-1-yl]-6-hydroxymethyl-tetrahydropyran-3,4,5-triol
CID 11626638
(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 23725182
(2S,3R,4R,5S,6R)-2-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53340339
2-[3-(1-Benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178530
(2S,3R,4R,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)methyl]-4-fluoronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66607936
(2R,3S,4R,6R)-6-[3-[1-benzothiophen-2-yl(fluoro)methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 68264832
(3R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71130867
(2S,3R,4R,5R,6R)-2-[2-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 90941140
(2S,3R,4S,5S,6S)-2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 143173212

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol (CID 143173213) is 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol is OCC1CC(O)CC(c2cc(Cc3cc4cc(Cl)ccc4s3)cc3ccccc23)O1.
What is the InChIKey of 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is DRJKEYVABHRWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO3S/c26-18-5-6-25-17(10-18)11-21(30-25)8-15-7-16-3-1-2-4-22(16)23(9-15)24-13-19(28)12-20(14-27)29-24/h1-7,9-11,19-20,24,27-28H,8,12-14H2.
What are the key properties of 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol?
2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 438.98 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143173213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).