7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde

C18H10O2S2 — CID 163622177

IUPAC7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde
SMILESO=Cc1scc2cccc(-c3cccc4csc(C=O)c34)c12
InChIInChI=1S/C18H10O2S2/c19-7-15-17-11(9-21-15)3-1-5-13(17)14-6-2-4-12-10-22-16(8-20)18(12)14/h1-10H
InChIKeyHPALQSZQKDWABL-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.41
Rot. Bonds3

About 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde

7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde (PubChem CID 163622177) has the molecular formula C18H10O2S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde.

Molecular Properties

Compound Name7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde
PubChem CID163622177
Molecular FormulaC18H10O2S2
Molecular Weight322.41 g/mol
Exact Mass322.01
IUPAC Name7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde
SMILESO=Cc1scc2cccc(-c3cccc4csc(C=O)c34)c12
InChIInChI=1S/C18H10O2S2/c19-7-15-17-11(9-21-15)3-1-5-13(17)14-6-2-4-12-10-22-16(8-20)18(12)14/h1-10H
InChIKeyHPALQSZQKDWABL-UHFFFAOYSA-N
XLogP5.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dibenzothiophene-2,8-dicarbaldehyde
CID 3448016
Dibenzo[b,d]thiophene-4-carbaldehyde
CID 641359
2-Phenyl-1-benzothiophene-3-carbaldehyde
CID 11563191
US10626095, Example 276
CID 122475464
2,7-Dimethyl-1-benzothiophene-3-carbaldehyde
CID 130787364
Dibenzo(b,d)thiophene-2-carbaldehyde
CID 641360
4,6-Dibenzothiophenedicarboxaldehyde
CID 10911644
Dibenzo[b,d]thiophene-1-carbaldehyde
CID 13284346
2-[3-(Trifluoromethyl)phenyl]benzo[b]thiophene-3-carbaldehyde
CID 58526533
3-Methylbenzo[b]thiophene-7-carboxaldehyde
CID 117205255
3,4,5-Trifluoro-2,6-dithiophen-2-ylbenzaldehyde
CID 102223725
8,10-Diphenyl-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene-4,14-dicarbaldehyde
CID 15339411

Frequently Asked Questions

What is the IUPAC name of 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde?
The IUPAC name of 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde (CID 163622177) is 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde.
What is the SMILES notation for 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde?
The canonical SMILES for 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde is O=Cc1scc2cccc(-c3cccc4csc(C=O)c34)c12.
What is the InChIKey of 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde?
The InChIKey is HPALQSZQKDWABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O2S2/c19-7-15-17-11(9-21-15)3-1-5-13(17)14-6-2-4-12-10-22-16(8-20)18(12)14/h1-10H.
What are the key properties of 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde?
7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde has a molecular weight of 322.41 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-formyl-2-benzothiophen-4-yl)-2-benzothiophene-1-carbaldehyde is sourced from PubChem (CID 163622177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).