2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide

C15H12FNO3S — CID 107677280

IUPAC2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(C#CCO)s1)c1ccc(O)cc1F
InChIInChI=1S/C15H12FNO3S/c16-14-8-10(19)3-6-13(14)15(20)17-9-12-5-4-11(21-12)2-1-7-18/h3-6,8,18-19H,7,9H2,(H,17,20)
InChIKeyYIIKGAOEIXMKLB-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.87
Rot. Bonds3

About 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide

2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide (PubChem CID 107677280) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
PubChem CID107677280
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(C#CCO)s1)c1ccc(O)cc1F
InChIInChI=1S/C15H12FNO3S/c16-14-8-10(19)3-6-13(14)15(20)17-9-12-5-4-11(21-12)2-1-7-18/h3-6,8,18-19H,7,9H2,(H,17,20)
InChIKeyYIIKGAOEIXMKLB-UHFFFAOYSA-N
XLogP1.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
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 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide (CID 107677280) is 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(C#CCO)s1)c1ccc(O)cc1F.
What is the InChIKey of 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
The InChIKey is YIIKGAOEIXMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-14-8-10(19)3-6-13(14)15(20)17-9-12-5-4-11(21-12)2-1-7-18/h3-6,8,18-19H,7,9H2,(H,17,20).
What are the key properties of 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide has a molecular weight of 305.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 107677280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).