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

C21H15NO3S2 — CID 18329402

IUPAC5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc(-n2c(-c3ccc(C=O)s3)ccc2-c2ccc(C=O)s2)cc1
InChIInChI=1S/C21H15NO3S2/c1-25-15-4-2-14(3-5-15)22-18(20-10-6-16(12-23)26-20)8-9-19(22)21-11-7-17(13-24)27-21/h2-13H,1H3
InChIKeyMHAVWBPJDKDBCC-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.57
Rot. Bonds6

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

5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde (PubChem CID 18329402) has the molecular formula C21H15NO3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde
PubChem CID18329402
Molecular FormulaC21H15NO3S2
Molecular Weight393.49 g/mol
Exact Mass393.05
IUPAC Name5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc(-n2c(-c3ccc(C=O)s3)ccc2-c2ccc(C=O)s2)cc1
InChIInChI=1S/C21H15NO3S2/c1-25-15-4-2-14(3-5-15)22-18(20-10-6-16(12-23)26-20)8-9-19(22)21-11-7-17(13-24)27-21/h2-13H,1H3
InChIKeyMHAVWBPJDKDBCC-UHFFFAOYSA-N
XLogP5.57
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde (CID 18329402) is 5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde is COc1ccc(-n2c(-c3ccc(C=O)s3)ccc2-c2ccc(C=O)s2)cc1.
What is the InChIKey of 5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde?
The InChIKey is MHAVWBPJDKDBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3S2/c1-25-15-4-2-14(3-5-15)22-18(20-10-6-16(12-23)26-20)8-9-19(22)21-11-7-17(13-24)27-21/h2-13H,1H3.
What are the key properties of 5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde?
5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde has a molecular weight of 393.49 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-formylthiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 18329402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).