3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine

C20H19NO3S2 — CID 70007952

IUPAC3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine
SMILESOS1(O)CC(Sc2ccc(OCc3cccnc3)cc2)c2ccccc21
InChIInChI=1S/C20H19NO3S2/c22-26(23)14-19(18-5-1-2-6-20(18)26)25-17-9-7-16(8-10-17)24-13-15-4-3-11-21-12-15/h1-12,19,22-23H,13-14H2
InChIKeyUZIBBYRGAQEJFH-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.62
Rot. Bonds5

About 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine

3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine (PubChem CID 70007952) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine
PubChem CID70007952
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine
SMILESOS1(O)CC(Sc2ccc(OCc3cccnc3)cc2)c2ccccc21
InChIInChI=1S/C20H19NO3S2/c22-26(23)14-19(18-5-1-2-6-20(18)26)25-17-9-7-16(8-10-17)24-13-15-4-3-11-21-12-15/h1-12,19,22-23H,13-14H2
InChIKeyUZIBBYRGAQEJFH-UHFFFAOYSA-N
XLogP5.62
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine with MolForge

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Related Compounds

4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092304
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092235
3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092008
1-[4-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 43503736
4-(pyridin-3-ylmethoxy)benzoate
CID 40981209
2-[4-(pyridin-3-ylmethoxy)phenoxy]acetamide
CID 47294468
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
2-[4-(pyridin-3-ylmethoxy)phenoxy]pyrazine
CID 167789022
[5-(pyridin-3-ylmethoxy)-2-pyridinyl]methanol
CID 79800019
(1R)-1-[4-(pyridin-3-ylmethoxy)phenyl]propan-1-ol
CID 55189539

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine?
The IUPAC name of 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine (CID 70007952) is 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine?
The canonical SMILES for 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine is OS1(O)CC(Sc2ccc(OCc3cccnc3)cc2)c2ccccc21.
What is the InChIKey of 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine?
The InChIKey is UZIBBYRGAQEJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S2/c22-26(23)14-19(18-5-1-2-6-20(18)26)25-17-9-7-16(8-10-17)24-13-15-4-3-11-21-12-15/h1-12,19,22-23H,13-14H2.
What are the key properties of 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine?
3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine has a molecular weight of 385.51 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 70007952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).