N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C16H14FNO2S — CID 79046243

IUPACN-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCc1cc(F)cc(NC(=O)c2sccc2C#CCCO)c1
InChIInChI=1S/C16H14FNO2S/c1-11-8-13(17)10-14(9-11)18-16(20)15-12(5-7-21-15)4-2-3-6-19/h5,7-10,19H,3,6H2,1H3,(H,18,20)
InChIKeyAMNJZUINJBXFMT-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.18
Rot. Bonds3

About N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 79046243) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID79046243
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC NameN-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCc1cc(F)cc(NC(=O)c2sccc2C#CCCO)c1
InChIInChI=1S/C16H14FNO2S/c1-11-8-13(17)10-14(9-11)18-16(20)15-12(5-7-21-15)4-2-3-6-19/h5,7-10,19H,3,6H2,1H3,(H,18,20)
InChIKeyAMNJZUINJBXFMT-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
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 N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 79046243) is N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is Cc1cc(F)cc(NC(=O)c2sccc2C#CCCO)c1.
What is the InChIKey of N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is AMNJZUINJBXFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c1-11-8-13(17)10-14(9-11)18-16(20)15-12(5-7-21-15)4-2-3-6-19/h5,7-10,19H,3,6H2,1H3,(H,18,20).
What are the key properties of N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 79046243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).