4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate

C17H16O4S2 — CID 162923044

IUPAC4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate
SMILESCC(=O)OCCC#Cc1ccc(-c2ccc(COC(C)=O)s2)s1
InChIInChI=1S/C17H16O4S2/c1-12(18)20-10-4-3-5-14-6-8-16(22-14)17-9-7-15(23-17)11-21-13(2)19/h6-9H,4,10-11H2,1-2H3
InChIKeyIEMWKYGHUAJMQK-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.84
Rot. Bonds5

About 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate

4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate (PubChem CID 162923044) has the molecular formula C17H16O4S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate.

Molecular Properties

Compound Name4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate
PubChem CID162923044
Molecular FormulaC17H16O4S2
Molecular Weight348.45 g/mol
Exact Mass348.05
IUPAC Name4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate
SMILESCC(=O)OCCC#Cc1ccc(-c2ccc(COC(C)=O)s2)s1
InChIInChI=1S/C17H16O4S2/c1-12(18)20-10-4-3-5-14-6-8-16(22-14)17-9-7-15(23-17)11-21-13(2)19/h6-9H,4,10-11H2,1-2H3
InChIKeyIEMWKYGHUAJMQK-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate?
The IUPAC name of 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate (CID 162923044) is 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate.
What is the SMILES notation for 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate?
The canonical SMILES for 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate is CC(=O)OCCC#Cc1ccc(-c2ccc(COC(C)=O)s2)s1.
What is the InChIKey of 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate?
The InChIKey is IEMWKYGHUAJMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S2/c1-12(18)20-10-4-3-5-14-6-8-16(22-14)17-9-7-15(23-17)11-21-13(2)19/h6-9H,4,10-11H2,1-2H3.
What are the key properties of 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate?
4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate has a molecular weight of 348.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate is sourced from PubChem (CID 162923044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).