3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol

C25H24N2O2S — CID 134089054

IUPAC3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol
SMILESCc1c(-c2cc(NCC3CCCO3)nc(-c3cccc(O)c3)c2)sc2ccccc12
InChIInChI=1S/C25H24N2O2S/c1-16-21-9-2-3-10-23(21)30-25(16)18-13-22(17-6-4-7-19(28)12-17)27-24(14-18)26-15-20-8-5-11-29-20/h2-4,6-7,9-10,12-14,20,28H,5,8,11,15H2,1H3,(H,26,27)
InChIKeyOKAINGBWSNRTGK-UHFFFAOYSA-N
MW416.55 g/mol
LogP6.24
Rot. Bonds5

About 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol

3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol (PubChem CID 134089054) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol.

Molecular Properties

Compound Name3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol
PubChem CID134089054
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol
SMILESCc1c(-c2cc(NCC3CCCO3)nc(-c3cccc(O)c3)c2)sc2ccccc12
InChIInChI=1S/C25H24N2O2S/c1-16-21-9-2-3-10-23(21)30-25(16)18-13-22(17-6-4-7-19(28)12-17)27-24(14-18)26-15-20-8-5-11-29-20/h2-4,6-7,9-10,12-14,20,28H,5,8,11,15H2,1H3,(H,26,27)
InChIKeyOKAINGBWSNRTGK-UHFFFAOYSA-N
XLogP6.24
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol with MolForge

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Related Compounds

2-N-(2,6-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935652
4-[4-(5-ethylthiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-2-methoxyphenol
CID 137290520
2-morpholin-4-yl-N-(oxolan-2-ylmethyl)-6-phenylpyrimidin-4-amine
CID 112935476
6-N-[(2-methylphenyl)methyl]-4-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880613
2-N-[2-(dimethylamino)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935599
6-hydrazinyl-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
CID 115916260
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-1,3-thiazol-2-amine
CID 39902652
4-N-(3-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880667
2-[4-(4-ethylsulfanylphenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol
CID 137290718
2-N-(4-methylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935644
2-N-(3,4-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935650
4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880638

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol?
The IUPAC name of 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol (CID 134089054) is 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol.
What is the SMILES notation for 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol?
The canonical SMILES for 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol is Cc1c(-c2cc(NCC3CCCO3)nc(-c3cccc(O)c3)c2)sc2ccccc12.
What is the InChIKey of 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol?
The InChIKey is OKAINGBWSNRTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-16-21-9-2-3-10-23(21)30-25(16)18-13-22(17-6-4-7-19(28)12-17)27-24(14-18)26-15-20-8-5-11-29-20/h2-4,6-7,9-10,12-14,20,28H,5,8,11,15H2,1H3,(H,26,27).
What are the key properties of 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol?
3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol has a molecular weight of 416.55 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol is sourced from PubChem (CID 134089054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).