4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol

C13H20BrNOS — CID 65153881

IUPAC4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C13H20BrNOS/c1-2-15-6-3-4-13(16,5-7-15)9-12-8-11(14)10-17-12/h8,10,16H,2-7,9H2,1H3
InChIKeyVBKQMGLKGVRILF-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.29
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol

4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol (PubChem CID 65153881) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol
PubChem CID65153881
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C13H20BrNOS/c1-2-15-6-3-4-13(16,5-7-15)9-12-8-11(14)10-17-12/h8,10,16H,2-7,9H2,1H3
InChIKeyVBKQMGLKGVRILF-UHFFFAOYSA-N
XLogP3.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4-Bromothiophen-2-yl)methyl-methylamino]methyl]cycloheptan-1-ol
CID 55094344
1-Methyl-4-thiophen-2-ylazepan-4-ol
CID 65075278
1-Ethyl-4-thiophen-2-ylazepan-4-ol
CID 65077703
1-Propyl-4-thiophen-2-ylazepan-4-ol
CID 65077712
3-[(3-Bromothiophen-2-yl)methyl]-1-cyclopropylpyrrolidin-3-ol
CID 65145454
1-(4-Bromothiophen-2-yl)-2-piperidin-3-ylpropan-2-ol
CID 65145478
3-[(3-Bromothiophen-2-yl)methyl]-1-methylpyrrolidin-3-ol
CID 65145503
3-[(4-Bromothiophen-2-yl)methyl]pyrrolidin-3-ol
CID 65145735
3-[(4-Bromothiophen-2-yl)methyl]-1-cyclopropylpyrrolidin-3-ol
CID 65145925
3-[(4-Bromothiophen-2-yl)methyl]piperidin-3-ol
CID 65145943
4-[(5-Bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 65146378
1-Propyl-4-(thiophen-2-ylmethyl)piperidin-4-ol
CID 65146427

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol (CID 65153881) is 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol is CCN1CCCC(O)(Cc2cc(Br)cs2)CC1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol?
The InChIKey is VBKQMGLKGVRILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-2-15-6-3-4-13(16,5-7-15)9-12-8-11(14)10-17-12/h8,10,16H,2-7,9H2,1H3.
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol?
4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol has a molecular weight of 318.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl]-1-ethylazepan-4-ol is sourced from PubChem (CID 65153881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).