N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

C16H14FNO2S — CID 79692432

IUPACN-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESO=C(NCc1ccccc1F)c1csc(C#CCCO)c1
InChIInChI=1S/C16H14FNO2S/c17-15-7-2-1-5-12(15)10-18-16(20)13-9-14(21-11-13)6-3-4-8-19/h1-2,5,7,9,11,19H,4,8,10H2,(H,18,20)
InChIKeyCKTJAXLHCMBVIZ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.55
Rot. Bonds4

About N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (PubChem CID 79692432) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
PubChem CID79692432
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC NameN-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESO=C(NCc1ccccc1F)c1csc(C#CCCO)c1
InChIInChI=1S/C16H14FNO2S/c17-15-7-2-1-5-12(15)10-18-16(20)13-9-14(21-11-13)6-3-4-8-19/h1-2,5,7,9,11,19H,4,8,10H2,(H,18,20)
InChIKeyCKTJAXLHCMBVIZ-UHFFFAOYSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.55
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-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (CID 79692432) is N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is O=C(NCc1ccccc1F)c1csc(C#CCCO)c1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The InChIKey is CKTJAXLHCMBVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-15-7-2-1-5-12(15)10-18-16(20)13-9-14(21-11-13)6-3-4-8-19/h1-2,5,7,9,11,19H,4,8,10H2,(H,18,20).
What are the key properties of N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 79692432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).