4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde

C16H14OS — CID 22279937

IUPAC4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde
SMILESO=Cc1cc(C#CCCCc2ccccc2)cs1
InChIInChI=1S/C16H14OS/c17-12-16-11-15(13-18-16)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-13H,2,5,9H2
InChIKeyWDPSRXYNGQYOTR-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.93
Rot. Bonds4

About 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde

4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde (PubChem CID 22279937) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde
PubChem CID22279937
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde
SMILESO=Cc1cc(C#CCCCc2ccccc2)cs1
InChIInChI=1S/C16H14OS/c17-12-16-11-15(13-18-16)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-13H,2,5,9H2
InChIKeyWDPSRXYNGQYOTR-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-phenylpent-1-ynyl)thiophene
CID 152636776
2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid
CID 22279859
2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile
CID 25221722
6-(5-phenylpent-1-ynyl)pyridine-2-carbaldehyde
CID 154628718
6,6-dichlorohex-4-ynylbenzene
CID 164665221
8-iodooct-4-ynylbenzene
CID 139920502
1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene
CID 22067216
4-phenylbutylbenzene
CID 141301927
1-butyl-3-pent-1-ynylbenzene
CID 145057791
1-iodo-3-(4-phenylbut-1-ynyl)benzene
CID 142112229
2-(3-phenylpropyl)thiophene-3-carbaldehyde
CID 172556049
5-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pent-4-yn-1-ol
CID 171110978

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde?
The IUPAC name of 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde (CID 22279937) is 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde?
The canonical SMILES for 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde is O=Cc1cc(C#CCCCc2ccccc2)cs1.
What is the InChIKey of 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde?
The InChIKey is WDPSRXYNGQYOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS/c17-12-16-11-15(13-18-16)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-13H,2,5,9H2.
What are the key properties of 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde?
4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde has a molecular weight of 254.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenylpent-1-ynyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 22279937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).