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

C30H39NOS2 — CID 138454653

IUPAC5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCn1c2ccccc2c2sc(-c3ccc(C=O)s3)cc21
InChIInChI=1S/C30H39NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-31-26-18-15-14-17-25(26)30-27(31)22-29(34-30)28-20-19-24(23-32)33-28/h14-15,17-20,22-23H,2-13,16,21H2,1H3
InChIKeyIKJWBFRYZSTBCO-UHFFFAOYSA-N
MW493.78 g/mol
LogP10.49
Rot. Bonds16

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

5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde (PubChem CID 138454653) has the molecular formula C30H39NOS2 and a molecular weight of 493.78 g/mol. Its IUPAC name is 5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
PubChem CID138454653
Molecular FormulaC30H39NOS2
Molecular Weight493.78 g/mol
Exact Mass493.25
IUPAC Name5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCn1c2ccccc2c2sc(-c3ccc(C=O)s3)cc21
InChIInChI=1S/C30H39NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-31-26-18-15-14-17-25(26)30-27(31)22-29(34-30)28-20-19-24(23-32)33-28/h14-15,17-20,22-23H,2-13,16,21H2,1H3
InChIKeyIKJWBFRYZSTBCO-UHFFFAOYSA-N
XLogP10.49
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.78
LogP ≤ 510.49
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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Related Compounds

5-[4-[2-(2-methoxyethoxy)ethyl]thieno[3,2-b]indol-2-yl]thiophene-2-carbaldehyde
CID 138454577
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
9-octylcarbazole-2-carbaldehyde
CID 71623415
benzene;9-octylcarbazole
CID 175067369
5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 102223111
7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86084961
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825

Frequently Asked Questions

What is the IUPAC name of 5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde (CID 138454653) is 5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde is CCCCCCCCCCCCCCCn1c2ccccc2c2sc(-c3ccc(C=O)s3)cc21.
What is the InChIKey of 5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde?
The InChIKey is IKJWBFRYZSTBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-31-26-18-15-14-17-25(26)30-27(31)22-29(34-30)28-20-19-24(23-32)33-28/h14-15,17-20,22-23H,2-13,16,21H2,1H3.
What are the key properties of 5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde?
5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde has a molecular weight of 493.78 g/mol, XLogP of 10.49, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 138454653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).