[(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate

C16H14O4S2 — CID 163006171

IUPAC[(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
SMILESCC(=O)OC[C@@H](C#Cc1ccc(-c2cccs2)s1)OC(C)=O
InChIInChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3/t13-/m1/s1
InChIKeyRGIIXLVKXLFDLP-CYBMUJFWSA-N
MW334.42 g/mol
LogP3.32
Rot. Bonds4

About [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate

[(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate (PubChem CID 163006171) has the molecular formula C16H14O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
PubChem CID163006171
Molecular FormulaC16H14O4S2
Molecular Weight334.42 g/mol
Exact Mass334.03
IUPAC Name[(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
SMILESCC(=O)OC[C@@H](C#Cc1ccc(-c2cccs2)s1)OC(C)=O
InChIInChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3/t13-/m1/s1
InChIKeyRGIIXLVKXLFDLP-CYBMUJFWSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate (CID 163006171) is [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate is CC(=O)OC[C@@H](C#Cc1ccc(-c2cccs2)s1)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate?
The InChIKey is RGIIXLVKXLFDLP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate?
[(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate has a molecular weight of 334.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate is sourced from PubChem (CID 163006171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).