5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde

C16H13NO2S — CID 101405423

IUPAC5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc(-n2cccc2-c2ccc(C=O)s2)cc1
InChIInChI=1S/C16H13NO2S/c1-19-13-6-4-12(5-7-13)17-10-2-3-15(17)16-9-8-14(11-18)20-16/h2-11H,1H3
InChIKeyJOUFSZKOEKVRHP-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.03
Rot. Bonds4

About 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde

5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde (PubChem CID 101405423) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde
PubChem CID101405423
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc(-n2cccc2-c2ccc(C=O)s2)cc1
InChIInChI=1S/C16H13NO2S/c1-19-13-6-4-12(5-7-13)17-10-2-3-15(17)16-9-8-14(11-18)20-16/h2-11H,1H3
InChIKeyJOUFSZKOEKVRHP-UHFFFAOYSA-N
XLogP4.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde (CID 101405423) is 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde is COc1ccc(-n2cccc2-c2ccc(C=O)s2)cc1.
What is the InChIKey of 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde?
The InChIKey is JOUFSZKOEKVRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-19-13-6-4-12(5-7-13)17-10-2-3-15(17)16-9-8-14(11-18)20-16/h2-11H,1H3.
What are the key properties of 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde?
5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde has a molecular weight of 283.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 101405423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).