[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone

C16H21NO3S — CID 107407244

IUPAC[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C16H21NO3S/c1-16(20)8-4-10-17(11-9-16)15(19)14-7-6-13(21-14)5-2-3-12-18/h6-7,18,20H,3-4,8-12H2,1H3
InChIKeyIJQVXLNBRZRNJC-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.86
Rot. Bonds2

About [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone

[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107407244) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107407244
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C16H21NO3S/c1-16(20)8-4-10-17(11-9-16)15(19)14-7-6-13(21-14)5-2-3-12-18/h6-7,18,20H,3-4,8-12H2,1H3
InChIKeyIJQVXLNBRZRNJC-UHFFFAOYSA-N
XLogP1.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 107458060
1-[4-[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
CID 61075447
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 61075998
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394275
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106837182
(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61076343
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 61439390
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-propylpiperidin-1-yl)methanone
CID 62206161
(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61216696
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61077090
(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63605293
1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933082

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107407244) is [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2ccc(C#CCCO)s2)CC1.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is IJQVXLNBRZRNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(20)8-4-10-17(11-9-16)15(19)14-7-6-13(21-14)5-2-3-12-18/h6-7,18,20H,3-4,8-12H2,1H3.
What are the key properties of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 307.42 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107407244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).