5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C22H18O4S3 — CID 102455089

IUPAC5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCOc1cc(OC)c(-c2ccc(-c3ccc(-c4ccc(C=O)s4)s3)s2)c(OC)c1
InChIInChI=1S/C22H18O4S3/c1-24-13-10-15(25-2)22(16(11-13)26-3)21-9-8-20(29-21)19-7-6-18(28-19)17-5-4-14(12-23)27-17/h4-12H,1-3H3
InChIKeyBACJFDHIZDOSHV-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.71
Rot. Bonds7

About 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 102455089) has the molecular formula C22H18O4S3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID102455089
Molecular FormulaC22H18O4S3
Molecular Weight442.58 g/mol
Exact Mass442.04
IUPAC Name5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCOc1cc(OC)c(-c2ccc(-c3ccc(-c4ccc(C=O)s4)s3)s2)c(OC)c1
InChIInChI=1S/C22H18O4S3/c1-24-13-10-15(25-2)22(16(11-13)26-3)21-9-8-20(29-21)19-7-6-18(28-19)17-5-4-14(12-23)27-17/h4-12H,1-3H3
InChIKeyBACJFDHIZDOSHV-UHFFFAOYSA-N
XLogP6.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,4,6-trimethoxyphenyl)ethenyl]thiophene-2-carbaldehyde
CID 86667592
5-(3-amino-5-methoxyphenyl)thiophene-2-carbaldehyde
CID 165490086
5-[2,4,5-tris(5-formylthiophen-2-yl)phenyl]thiophene-2-carbaldehyde
CID 170901047
3,5-dimethoxy-2-methylbenzaldehyde
CID 10214428
5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde
CID 122502665
5-[7-methoxy-2-(oxomethylidene)chromen-3-yl]thiophene-2-carbaldehyde
CID 141322564
2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
CID 102590208
5-[5-(3-ethyl-5-methylphenyl)thiophen-2-yl]thiophene-2-carbaldehyde
CID 141257890
5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde
CID 86591039
2-(3,5-dibromophenyl)-3,5-dimethoxybenzaldehyde
CID 126601684
5-(2,4,6-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 83662420
4-methoxythiophene-2-carbaldehyde
CID 18313550

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 102455089) is 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is COc1cc(OC)c(-c2ccc(-c3ccc(-c4ccc(C=O)s4)s3)s2)c(OC)c1.
What is the InChIKey of 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is BACJFDHIZDOSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4S3/c1-24-13-10-15(25-2)22(16(11-13)26-3)21-9-8-20(29-21)19-7-6-18(28-19)17-5-4-14(12-23)27-17/h4-12H,1-3H3.
What are the key properties of 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 442.58 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-(2,4,6-trimethoxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 102455089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).