5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde

C33H45NOS2 — CID 138454676

IUPAC5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCn1c2ccccc2c2sc(-c3ccc(C=O)s3)cc21
InChIInChI=1S/C33H45NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-34-29-21-18-17-20-28(29)33-30(34)25-32(37-33)31-23-22-27(26-35)36-31/h17-18,20-23,25-26H,2-16,19,24H2,1H3
InChIKeyGYJQEJGWAQCNOA-UHFFFAOYSA-N
MW535.86 g/mol
LogP11.66
Rot. Bonds19

About 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde

5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde (PubChem CID 138454676) has the molecular formula C33H45NOS2 and a molecular weight of 535.86 g/mol. Its IUPAC name is 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
PubChem CID138454676
Molecular FormulaC33H45NOS2
Molecular Weight535.86 g/mol
Exact Mass535.29
IUPAC Name5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCn1c2ccccc2c2sc(-c3ccc(C=O)s3)cc21
InChIInChI=1S/C33H45NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-34-29-21-18-17-20-28(29)33-30(34)25-32(37-33)31-23-22-27(26-35)36-31/h17-18,20-23,25-26H,2-16,19,24H2,1H3
InChIKeyGYJQEJGWAQCNOA-UHFFFAOYSA-N
XLogP11.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.86
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde (CID 138454676) is 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde is CCCCCCCCCCCCCCCCCCn1c2ccccc2c2sc(-c3ccc(C=O)s3)cc21.
What is the InChIKey of 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde?
The InChIKey is GYJQEJGWAQCNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-34-29-21-18-17-20-28(29)33-30(34)25-32(37-33)31-23-22-27(26-35)36-31/h17-18,20-23,25-26H,2-16,19,24H2,1H3.
What are the key properties of 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde?
5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde has a molecular weight of 535.86 g/mol, XLogP of 11.66, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-octadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 138454676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).