1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde

C16H13NO2S — CID 102176814

IUPAC1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde
SMILESCOc1ccc(-n2c(C=O)ccc2-c2cccs2)cc1
InChIInChI=1S/C16H13NO2S/c1-19-14-7-4-12(5-8-14)17-13(11-18)6-9-15(17)16-3-2-10-20-16/h2-11H,1H3
InChIKeyBWXRKVXZCOQTJC-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.03
Rot. Bonds4

About 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde

1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde (PubChem CID 102176814) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde
PubChem CID102176814
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde
SMILESCOc1ccc(-n2c(C=O)ccc2-c2cccs2)cc1
InChIInChI=1S/C16H13NO2S/c1-19-14-7-4-12(5-8-14)17-13(11-18)6-9-15(17)16-3-2-10-20-16/h2-11H,1H3
InChIKeyBWXRKVXZCOQTJC-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 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde?
The IUPAC name of 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde (CID 102176814) is 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde is COc1ccc(-n2c(C=O)ccc2-c2cccs2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde?
The InChIKey is BWXRKVXZCOQTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-19-14-7-4-12(5-8-14)17-13(11-18)6-9-15(17)16-3-2-10-20-16/h2-11H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde?
1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-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 1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrole-2-carbaldehyde is sourced from PubChem (CID 102176814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).