methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate

C19H23NO2S — CID 92877986

IUPACmethyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCCC[C@@H]2c2cccs2)cc1
InChIInChI=1S/C19H23NO2S/c1-22-19(21)16-10-8-15(9-11-16)14-20-12-4-2-3-6-17(20)18-7-5-13-23-18/h5,7-11,13,17H,2-4,6,12,14H2,1H3/t17-/m1/s1
InChIKeyPKOJGKBOPJFURY-QGZVFWFLSA-N
MW329.47 g/mol
LogP4.65
Rot. Bonds4

About methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate

methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate (PubChem CID 92877986) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
PubChem CID92877986
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Namemethyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCCC[C@@H]2c2cccs2)cc1
InChIInChI=1S/C19H23NO2S/c1-22-19(21)16-10-8-15(9-11-16)14-20-12-4-2-3-6-17(20)18-7-5-13-23-18/h5,7-11,13,17H,2-4,6,12,14H2,1H3/t17-/m1/s1
InChIKeyPKOJGKBOPJFURY-QGZVFWFLSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878093
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310
2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366605
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878166
methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate
CID 124789121
methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111332221
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446511
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312
methyl 4-oxo-2-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-quinazoline-7-carboxylate
CID 135883423

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate (CID 92877986) is methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCCC[C@@H]2c2cccs2)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate?
The InChIKey is PKOJGKBOPJFURY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-22-19(21)16-10-8-15(9-11-16)14-20-12-4-2-3-6-17(20)18-7-5-13-23-18/h5,7-11,13,17H,2-4,6,12,14H2,1H3/t17-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate?
methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate has a molecular weight of 329.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 92877986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).