2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol

C18H23NO2S — CID 46366605

IUPAC2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCCCCC2c2cccs2)ccc1O
InChIInChI=1S/C18H23NO2S/c1-21-17-12-14(8-9-16(17)20)13-19-10-4-2-3-6-15(19)18-7-5-11-22-18/h5,7-9,11-12,15,20H,2-4,6,10,13H2,1H3
InChIKeyDPBWVAUYVIKIDR-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.58
Rot. Bonds4

About 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol

2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol (PubChem CID 46366605) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
PubChem CID46366605
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCCCCC2c2cccs2)ccc1O
InChIInChI=1S/C18H23NO2S/c1-21-17-12-14(8-9-16(17)20)13-19-10-4-2-3-6-15(19)18-7-5-11-22-18/h5,7-9,11-12,15,20H,2-4,6,10,13H2,1H3
InChIKeyDPBWVAUYVIKIDR-UHFFFAOYSA-N
XLogP4.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
CID 92877986
(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878093
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878166
4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
CID 92598162
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
ethyl (2R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 792510
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate
CID 92877977

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
The IUPAC name of 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol (CID 46366605) is 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
The canonical SMILES for 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol is COc1cc(CN2CCCCCC2c2cccs2)ccc1O.
What is the InChIKey of 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
The InChIKey is DPBWVAUYVIKIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-21-17-12-14(8-9-16(17)20)13-19-10-4-2-3-6-15(19)18-7-5-11-22-18/h5,7-9,11-12,15,20H,2-4,6,10,13H2,1H3.
What are the key properties of 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol has a molecular weight of 317.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol is sourced from PubChem (CID 46366605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).