2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol

C21H21ClO2S2 — CID 156738118

IUPAC2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol
SMILESOCC1CC(O)CC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)S1
InChIInChI=1S/C21H21ClO2S2/c22-19-6-5-14(21-11-16(24)10-18(12-23)26-21)7-15(19)9-17-8-13-3-1-2-4-20(13)25-17/h1-8,16,18,21,23-24H,9-12H2
InChIKeyNDHDEXCWZTXUKU-UHFFFAOYSA-N
MW404.98 g/mol
LogP5.44
Rot. Bonds4

About 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol

2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol (PubChem CID 156738118) has the molecular formula C21H21ClO2S2 and a molecular weight of 404.98 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol
PubChem CID156738118
Molecular FormulaC21H21ClO2S2
Molecular Weight404.98 g/mol
Exact Mass404.07
IUPAC Name2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol
SMILESOCC1CC(O)CC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)S1
InChIInChI=1S/C21H21ClO2S2/c22-19-6-5-14(21-11-16(24)10-18(12-23)26-21)7-15(19)9-17-8-13-3-1-2-4-20(13)25-17/h1-8,16,18,21,23-24H,9-12H2
InChIKeyNDHDEXCWZTXUKU-UHFFFAOYSA-N
XLogP5.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.98
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 23725182
(5R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 126639321
(5S)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174020793
(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90394882
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-3-methyloxan-4-ol
CID 118457936
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 155176645
[(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 71130874
(2S,3S,4S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4-diol
CID 118973870
2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)thian-4-ol
CID 77441729
(3S,4S)-3-aminooxy-2-[3-(1-benzothiophen-2-ylmethyl)-4-[2-(dimethylamino)ethoxy]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 118696561
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-(methylamino)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58843436
[(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate
CID 71130873

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol?
The IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol (CID 156738118) is 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol.
What is the SMILES notation for 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol?
The canonical SMILES for 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol is OCC1CC(O)CC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)S1.
What is the InChIKey of 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol?
The InChIKey is NDHDEXCWZTXUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO2S2/c22-19-6-5-14(21-11-16(24)10-18(12-23)26-21)7-15(19)9-17-8-13-3-1-2-4-20(13)25-17/h1-8,16,18,21,23-24H,9-12H2.
What are the key properties of 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol?
2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol has a molecular weight of 404.98 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)thian-4-ol is sourced from PubChem (CID 156738118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).