2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide

C15H16FNO2S — CID 60821134

IUPAC2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(C#CCO)cc1F)C1CCSC1
InChIInChI=1S/C15H16FNO2S/c1-17(12-6-8-20-10-12)15(19)13-5-4-11(3-2-7-18)9-14(13)16/h4-5,9,12,18H,6-8,10H2,1H3
InChIKeyIEHOSSOTKURFJR-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.75
Rot. Bonds2

About 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide (PubChem CID 60821134) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
PubChem CID60821134
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(C#CCO)cc1F)C1CCSC1
InChIInChI=1S/C15H16FNO2S/c1-17(12-6-8-20-10-12)15(19)13-5-4-11(3-2-7-18)9-14(13)16/h4-5,9,12,18H,6-8,10H2,1H3
InChIKeyIEHOSSOTKURFJR-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
The IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide (CID 60821134) is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide is CN(C(=O)c1ccc(C#CCO)cc1F)C1CCSC1.
What is the InChIKey of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
The InChIKey is IEHOSSOTKURFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-17(12-6-8-20-10-12)15(19)13-5-4-11(3-2-7-18)9-14(13)16/h4-5,9,12,18H,6-8,10H2,1H3.
What are the key properties of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide?
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide has a molecular weight of 293.36 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 60821134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).