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

C15H14O2S2 — CID 71696677

IUPAC4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate
SMILESCC(=O)OCCC#Cc1ccc(-c2ccc(C)s2)s1
InChIInChI=1S/C15H14O2S2/c1-11-6-8-14(18-11)15-9-7-13(19-15)5-3-4-10-17-12(2)16/h6-9H,4,10H2,1-2H3
InChIKeyVLCZSGQVAURTLQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.09
Rot. Bonds3

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

4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate (PubChem CID 71696677) has the molecular formula C15H14O2S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate.

Molecular Properties

Compound Name4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate
PubChem CID71696677
Molecular FormulaC15H14O2S2
Molecular Weight290.41 g/mol
Exact Mass290.04
IUPAC Name4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate
SMILESCC(=O)OCCC#Cc1ccc(-c2ccc(C)s2)s1
InChIInChI=1S/C15H14O2S2/c1-11-6-8-14(18-11)15-9-7-13(19-15)5-3-4-10-17-12(2)16/h6-9H,4,10H2,1-2H3
InChIKeyVLCZSGQVAURTLQ-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene
CID 440404
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene
CID 440356
5-(4-Isovaleryloxy-1-butynyl)-2,2'-bithiophene
CID 9840009
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
CID 440451
4-[5-(5-Methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl 3-methylbutanoate
CID 10592720
[5-(5-But-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
CID 5315563
1-(Acetyloxy)-4-[2,2'-bithiophen]-5-yl-3-butyn-2-one
CID 131752377
3-(5-phenylthiophen-2-yl)prop-2-ynyl Acetate
CID 5323902
Methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate
CID 54431105
6-[5-(5-Methylthiophen-2-yl)thiophen-2-yl]hex-5-yn-2-one
CID 162869323
5-(5-Methylthiophen-2-yl)pent-2-en-4-ynyl acetate
CID 162988834
[(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate
CID 163006171

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate?
The IUPAC name of 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate (CID 71696677) is 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate.
What is the SMILES notation for 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate?
The canonical SMILES for 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate is CC(=O)OCCC#Cc1ccc(-c2ccc(C)s2)s1.
What is the InChIKey of 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate?
The InChIKey is VLCZSGQVAURTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S2/c1-11-6-8-14(18-11)15-9-7-13(19-15)5-3-4-10-17-12(2)16/h6-9H,4,10H2,1-2H3.
What are the key properties of 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate?
4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate has a molecular weight of 290.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate is sourced from PubChem (CID 71696677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).