3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione

C18H16O2S — CID 102312744

IUPAC3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](C#Cc1ccsc1)c1ccccc1
InChIInChI=1S/C18H16O2S/c1-13(19)18(14(2)20)17(16-6-4-3-5-7-16)9-8-15-10-11-21-12-15/h3-7,10-12,17-18H,1-2H3/t17-/m0/s1
InChIKeyNZVDJEYQKOHAAE-KRWDZBQOSA-N
MW296.39 g/mol
LogP3.68
Rot. Bonds4

About 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione

3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione (PubChem CID 102312744) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione
PubChem CID102312744
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](C#Cc1ccsc1)c1ccccc1
InChIInChI=1S/C18H16O2S/c1-13(19)18(14(2)20)17(16-6-4-3-5-7-16)9-8-15-10-11-21-12-15/h3-7,10-12,17-18H,1-2H3/t17-/m0/s1
InChIKeyNZVDJEYQKOHAAE-KRWDZBQOSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
CID 102312739
triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide
CID 166771661
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
4-phenyl-3-thiophen-3-ylpentan-2-one
CID 174672241
2-(2-thiophen-3-ylethynyl)benzaldehyde
CID 125484862
N-[4-(2-thiophen-3-ylethynyl)phenyl]acetamide
CID 67328052
2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 87072517
3-(3-phenylprop-1-ynyl)thiophene
CID 135010577
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
N-phenyl-N-thiophen-3-ylacetamide
CID 16640263
1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
CID 69456780
1-iodo-1-phenylpropan-2-one
CID 11322912

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione?
The IUPAC name of 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione (CID 102312744) is 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione?
The canonical SMILES for 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@@H](C#Cc1ccsc1)c1ccccc1.
What is the InChIKey of 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione?
The InChIKey is NZVDJEYQKOHAAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16O2S/c1-13(19)18(14(2)20)17(16-6-4-3-5-7-16)9-8-15-10-11-21-12-15/h3-7,10-12,17-18H,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione?
3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione has a molecular weight of 296.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione is sourced from PubChem (CID 102312744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).