2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol

C19H25NO2S — CID 92878171

IUPAC2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
SMILESCCOc1cccc(CN2CCCCC[C@H]2c2cccs2)c1O
InChIInChI=1S/C19H25NO2S/c1-2-22-17-10-6-8-15(19(17)21)14-20-12-5-3-4-9-16(20)18-11-7-13-23-18/h6-8,10-11,13,16,21H,2-5,9,12,14H2,1H3/t16-/m0/s1
InChIKeyNCXDVPPJAOYUQV-INIZCTEOSA-N
MW331.48 g/mol
LogP4.97
Rot. Bonds5

About 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol

2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol (PubChem CID 92878171) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
PubChem CID92878171
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
SMILESCCOc1cccc(CN2CCCCC[C@H]2c2cccs2)c1O
InChIInChI=1S/C19H25NO2S/c1-2-22-17-10-6-8-15(19(17)21)14-20-12-5-3-4-9-16(20)18-11-7-13-23-18/h6-8,10-11,13,16,21H,2-5,9,12,14H2,1H3/t16-/m0/s1
InChIKeyNCXDVPPJAOYUQV-INIZCTEOSA-N
XLogP4.97
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878201
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
2-ethoxy-6-[[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 95079416
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366605
2-ethoxy-6-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 50809609
(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878210
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878166
2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol
CID 92878226
(2R)-N-(2-ethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503136

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol?
The IUPAC name of 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol (CID 92878171) is 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol is CCOc1cccc(CN2CCCCC[C@H]2c2cccs2)c1O.
What is the InChIKey of 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol?
The InChIKey is NCXDVPPJAOYUQV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-2-22-17-10-6-8-15(19(17)21)14-20-12-5-3-4-9-16(20)18-11-7-13-23-18/h6-8,10-11,13,16,21H,2-5,9,12,14H2,1H3/t16-/m0/s1.
What are the key properties of 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol?
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol has a molecular weight of 331.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol is sourced from PubChem (CID 92878171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).