4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol

C16H24N2OS — CID 81475295

IUPAC4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC1CN(Cc2sccc2C#CCCO)CC1N(C)C
InChIInChI=1S/C16H24N2OS/c1-13-10-18(11-15(13)17(2)3)12-16-14(7-9-20-16)6-4-5-8-19/h7,9,13,15,19H,5,8,10-12H2,1-3H3
InChIKeyCIDCNGXXIUVHTD-UHFFFAOYSA-N
MW292.45 g/mol
LogP1.86
Rot. Bonds4

About 4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol

4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol (PubChem CID 81475295) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
PubChem CID81475295
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC1CN(Cc2sccc2C#CCCO)CC1N(C)C
InChIInChI=1S/C16H24N2OS/c1-13-10-18(11-15(13)17(2)3)12-16-14(7-9-20-16)6-4-5-8-19/h7,9,13,15,19H,5,8,10-12H2,1-3H3
InChIKeyCIDCNGXXIUVHTD-UHFFFAOYSA-N
XLogP1.86
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.86
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-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol (CID 81475295) is 4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol is CC1CN(Cc2sccc2C#CCCO)CC1N(C)C.
What is the InChIKey of 4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is CIDCNGXXIUVHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-13-10-18(11-15(13)17(2)3)12-16-14(7-9-20-16)6-4-5-8-19/h7,9,13,15,19H,5,8,10-12H2,1-3H3.
What are the key properties of 4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol?
4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 292.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 81475295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).