4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol

C14H19NO2S — CID 62974013

IUPAC4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccsc1CN1CCCOCC1
InChIInChI=1S/C14H19NO2S/c16-8-2-1-4-13-5-11-18-14(13)12-15-6-3-9-17-10-7-15/h5,11,16H,2-3,6-10,12H2
InChIKeyQUJWKNQYUSIOIV-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.70
Rot. Bonds3

About 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol

4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol (PubChem CID 62974013) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol
PubChem CID62974013
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccsc1CN1CCCOCC1
InChIInChI=1S/C14H19NO2S/c16-8-2-1-4-13-5-11-18-14(13)12-15-6-3-9-17-10-7-15/h5,11,16H,2-3,6-10,12H2
InChIKeyQUJWKNQYUSIOIV-UHFFFAOYSA-N
XLogP1.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol (CID 62974013) is 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol is OCCC#Cc1ccsc1CN1CCCOCC1.
What is the InChIKey of 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is QUJWKNQYUSIOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-8-2-1-4-13-5-11-18-14(13)12-15-6-3-9-17-10-7-15/h5,11,16H,2-3,6-10,12H2.
What are the key properties of 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol?
4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 265.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 62974013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).