1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol

C18H25NOS — CID 114338668

IUPAC1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1Cc1csc2ccccc12
InChIInChI=1S/C18H25NOS/c1-14(20)11-16-7-3-2-6-10-19(16)12-15-13-21-18-9-5-4-8-17(15)18/h4-5,8-9,13-14,16,20H,2-3,6-7,10-12H2,1H3
InChIKeyPAOWBXKKPPJUHS-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.42
Rot. Bonds4

About 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol

1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol (PubChem CID 114338668) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol
PubChem CID114338668
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1Cc1csc2ccccc12
InChIInChI=1S/C18H25NOS/c1-14(20)11-16-7-3-2-6-10-19(16)12-15-13-21-18-9-5-4-8-17(15)18/h4-5,8-9,13-14,16,20H,2-3,6-7,10-12H2,1H3
InChIKeyPAOWBXKKPPJUHS-UHFFFAOYSA-N
XLogP4.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-ol
CID 114337925
1-[1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758703
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
1-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321883
1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338850
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
[1-(1-benzothiophen-3-ylmethyl)-4-methoxypiperidin-2-yl]methanamine
CID 115963060
1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
CID 114338762
1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338946
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
CID 114338665
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
CID 66807220

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol (CID 114338668) is 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1Cc1csc2ccccc12.
What is the InChIKey of 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol?
The InChIKey is PAOWBXKKPPJUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-14(20)11-16-7-3-2-6-10-19(16)12-15-13-21-18-9-5-4-8-17(15)18/h4-5,8-9,13-14,16,20H,2-3,6-7,10-12H2,1H3.
What are the key properties of 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol?
1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol has a molecular weight of 303.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).