5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde

C16H20OS2 — CID 15838025

IUPAC5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCCc1ccc(-c2ccc(C=O)s2)s1
InChIInChI=1S/C16H20OS2/c1-2-3-4-5-6-7-13-8-10-15(18-13)16-11-9-14(12-17)19-16/h8-12H,2-7H2,1H3
InChIKeySGTPNLDNFRIKAC-UHFFFAOYSA-N
MW292.47 g/mol
LogP5.80
Rot. Bonds8

About 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde

5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde (PubChem CID 15838025) has the molecular formula C16H20OS2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde
PubChem CID15838025
Molecular FormulaC16H20OS2
Molecular Weight292.47 g/mol
Exact Mass292.10
IUPAC Name5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCCc1ccc(-c2ccc(C=O)s2)s1
InChIInChI=1S/C16H20OS2/c1-2-3-4-5-6-7-13-8-10-15(18-13)16-11-9-14(12-17)19-16/h8-12H,2-7H2,1H3
InChIKeySGTPNLDNFRIKAC-UHFFFAOYSA-N
XLogP5.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde (CID 15838025) is 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde is CCCCCCCc1ccc(-c2ccc(C=O)s2)s1.
What is the InChIKey of 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde?
The InChIKey is SGTPNLDNFRIKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS2/c1-2-3-4-5-6-7-13-8-10-15(18-13)16-11-9-14(12-17)19-16/h8-12H,2-7H2,1H3.
What are the key properties of 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde?
5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde has a molecular weight of 292.47 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-heptylthiophen-2-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 15838025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).