2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol

C19H25NO3S — CID 46366495

IUPAC2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCCCCC2c2cccs2)cc(OC)c1O
InChIInChI=1S/C19H25NO3S/c1-22-16-11-14(12-17(23-2)19(16)21)13-20-9-5-3-4-7-15(20)18-8-6-10-24-18/h6,8,10-12,15,21H,3-5,7,9,13H2,1-2H3
InChIKeyIXRNUNUKDMSAQJ-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.59
Rot. Bonds5

About 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol

2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol (PubChem CID 46366495) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
PubChem CID46366495
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCCCCC2c2cccs2)cc(OC)c1O
InChIInChI=1S/C19H25NO3S/c1-22-16-11-14(12-17(23-2)19(16)21)13-20-9-5-3-4-7-15(20)18-8-6-10-24-18/h6,8,10-12,15,21H,3-5,7,9,13H2,1-2H3
InChIKeyIXRNUNUKDMSAQJ-UHFFFAOYSA-N
XLogP4.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366605
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
CID 92877986
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878093
2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567225
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878166
methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate
CID 92877977
(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878201
(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878210

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol (CID 46366495) is 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol is COc1cc(CN2CCCCCC2c2cccs2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
The InChIKey is IXRNUNUKDMSAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-22-16-11-14(12-17(23-2)19(16)21)13-20-9-5-3-4-7-15(20)18-8-6-10-24-18/h6,8,10-12,15,21H,3-5,7,9,13H2,1-2H3.
What are the key properties of 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol has a molecular weight of 347.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol is sourced from PubChem (CID 46366495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).