3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

C15H21NOS — CID 63623385

IUPAC3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC1CCCN(Cc2sccc2C#CCO)CC1
InChIInChI=1S/C15H21NOS/c1-13-4-2-8-16(9-6-13)12-15-14(5-3-10-17)7-11-18-15/h7,11,13,17H,2,4,6,8-10,12H2,1H3
InChIKeyHMGLCPTXRNBXKA-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.71
Rot. Bonds2

About 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 63623385) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID63623385
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC1CCCN(Cc2sccc2C#CCO)CC1
InChIInChI=1S/C15H21NOS/c1-13-4-2-8-16(9-6-13)12-15-14(5-3-10-17)7-11-18-15/h7,11,13,17H,2,4,6,8-10,12H2,1H3
InChIKeyHMGLCPTXRNBXKA-UHFFFAOYSA-N
XLogP2.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
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4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 63634507
4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol
CID 62974013
3-[2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 63623385) is 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is CC1CCCN(Cc2sccc2C#CCO)CC1.
What is the InChIKey of 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is HMGLCPTXRNBXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-13-4-2-8-16(9-6-13)12-15-14(5-3-10-17)7-11-18-15/h7,11,13,17H,2,4,6,8-10,12H2,1H3.
What are the key properties of 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 263.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 63623385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).