[1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate

C28H28O2S4Si — CID 101226249

IUPAC[1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate
SMILESCC[Si](C#CC(OC(C)=O)=C(c1ccc(-c2cccs2)s1)c1ccc(-c2cccs2)s1)(CC)CC
InChIInChI=1S/C28H28O2S4Si/c1-5-35(6-2,7-3)19-16-21(30-20(4)29)28(26-14-12-24(33-26)22-10-8-17-31-22)27-15-13-25(34-27)23-11-9-18-32-23/h8-15,17-18H,5-7H2,1-4H3
InChIKeyGVCKFGTUZXNIAC-UHFFFAOYSA-N
MW552.88 g/mol
LogP9.64
Rot. Bonds8

About [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate

[1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate (PubChem CID 101226249) has the molecular formula C28H28O2S4Si and a molecular weight of 552.88 g/mol. Its IUPAC name is [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate
PubChem CID101226249
Molecular FormulaC28H28O2S4Si
Molecular Weight552.88 g/mol
Exact Mass552.07
IUPAC Name[1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate
SMILESCC[Si](C#CC(OC(C)=O)=C(c1ccc(-c2cccs2)s1)c1ccc(-c2cccs2)s1)(CC)CC
InChIInChI=1S/C28H28O2S4Si/c1-5-35(6-2,7-3)19-16-21(30-20(4)29)28(26-14-12-24(33-26)22-10-8-17-31-22)27-15-13-25(34-27)23-11-9-18-32-23/h8-15,17-18H,5-7H2,1-4H3
InChIKeyGVCKFGTUZXNIAC-UHFFFAOYSA-N
XLogP9.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.88
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
2-bromo-1-(5-thiophen-2-ylthiophen-2-yl)ethanone
CID 130133420
5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl chloride
CID 58729671
[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate
CID 155429567
2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane
CID 102581509
[(E)-[3-cyclopentyl-1-(5-thiophen-2-ylthiophen-2-yl)propylidene]amino] acetate
CID 155429845
2-methyl-5-thiophen-2-ylthiophene;propane
CID 142257628
ethyl 2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-5-carboxylate
CID 66644585
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one
CID 101095189
1-(4-methoxy-2-thiophen-2-yl-1,3-thiazol-5-yl)butan-1-one
CID 118609248
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)-1,3,4-thiadiazole-2-carboxylate
CID 66647225

Frequently Asked Questions

What is the IUPAC name of [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate?
The IUPAC name of [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate (CID 101226249) is [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate.
What is the SMILES notation for [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate?
The canonical SMILES for [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate is CC[Si](C#CC(OC(C)=O)=C(c1ccc(-c2cccs2)s1)c1ccc(-c2cccs2)s1)(CC)CC.
What is the InChIKey of [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate?
The InChIKey is GVCKFGTUZXNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O2S4Si/c1-5-35(6-2,7-3)19-16-21(30-20(4)29)28(26-14-12-24(33-26)22-10-8-17-31-22)27-15-13-25(34-27)23-11-9-18-32-23/h8-15,17-18H,5-7H2,1-4H3.
What are the key properties of [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate?
[1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate has a molecular weight of 552.88 g/mol, XLogP of 9.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-bis(5-thiophen-2-ylthiophen-2-yl)-4-triethylsilylbut-1-en-3-yn-2-yl] acetate is sourced from PubChem (CID 101226249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).