2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene

C17H16S3 — CID 14867801

IUPAC2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCC(C)=CCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C17H16S3/c1-12(2)5-6-13-7-8-16(19-13)17-10-9-15(20-17)14-4-3-11-18-14/h3-5,7-11H,6H2,1-2H3
InChIKeySQMRIAVZHFYYDI-UHFFFAOYSA-N
MW316.52 g/mol
LogP6.71
Rot. Bonds4

About 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene

2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene (PubChem CID 14867801) has the molecular formula C17H16S3 and a molecular weight of 316.52 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
PubChem CID14867801
Molecular FormulaC17H16S3
Molecular Weight316.52 g/mol
Exact Mass316.04
IUPAC Name2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCC(C)=CCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C17H16S3/c1-12(2)5-6-13-7-8-16(19-13)17-10-9-15(20-17)14-4-3-11-18-14/h3-5,7-11H,6H2,1-2H3
InChIKeySQMRIAVZHFYYDI-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.52
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
The IUPAC name of 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene (CID 14867801) is 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
The canonical SMILES for 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene is CC(C)=CCc1ccc(-c2ccc(-c3cccs3)s2)s1.
What is the InChIKey of 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
The InChIKey is SQMRIAVZHFYYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S3/c1-12(2)5-6-13-7-8-16(19-13)17-10-9-15(20-17)14-4-3-11-18-14/h3-5,7-11H,6H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene has a molecular weight of 316.52 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-5-(5-thiophen-2-ylthiophen-2-yl)thiophene is sourced from PubChem (CID 14867801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).