N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide

C15H11ClFNO2S — CID 18328208

IUPACN-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide
SMILESC#CC(C)Oc1cc(NC(=O)c2cccs2)c(F)cc1Cl
InChIInChI=1S/C15H11ClFNO2S/c1-3-9(2)20-13-8-12(11(17)7-10(13)16)18-15(19)14-5-4-6-21-14/h1,4-9H,2H3,(H,18,19)
InChIKeyXKFIMFBYIDHZNH-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.19
Rot. Bonds4

About N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide

N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide (PubChem CID 18328208) has the molecular formula C15H11ClFNO2S and a molecular weight of 323.78 g/mol. Its IUPAC name is N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide
PubChem CID18328208
Molecular FormulaC15H11ClFNO2S
Molecular Weight323.78 g/mol
Exact Mass323.02
IUPAC NameN-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide
SMILESC#CC(C)Oc1cc(NC(=O)c2cccs2)c(F)cc1Cl
InChIInChI=1S/C15H11ClFNO2S/c1-3-9(2)20-13-8-12(11(17)7-10(13)16)18-15(19)14-5-4-6-21-14/h1,4-9H,2H3,(H,18,19)
InChIKeyXKFIMFBYIDHZNH-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.19
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 N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide?
The IUPAC name of N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide (CID 18328208) is N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide is C#CC(C)Oc1cc(NC(=O)c2cccs2)c(F)cc1Cl.
What is the InChIKey of N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide?
The InChIKey is XKFIMFBYIDHZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO2S/c1-3-9(2)20-13-8-12(11(17)7-10(13)16)18-15(19)14-5-4-6-21-14/h1,4-9H,2H3,(H,18,19).
What are the key properties of N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide?
N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide has a molecular weight of 323.78 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 18328208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).