2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde

C18H12O2S2 — CID 102590208

IUPAC2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
SMILESCOc1ccc(-c2cc3c(ccc4sc(C=O)cc43)s2)cc1
InChIInChI=1S/C18H12O2S2/c1-20-12-4-2-11(3-5-12)18-9-15-14-8-13(10-19)21-16(14)6-7-17(15)22-18/h2-10H,1H3
InChIKeyVETZINAHOJAKJB-UHFFFAOYSA-N
MW324.43 g/mol
LogP5.60
Rot. Bonds3

About 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde

2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde (PubChem CID 102590208) has the molecular formula C18H12O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde.

Molecular Properties

Compound Name2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
PubChem CID102590208
Molecular FormulaC18H12O2S2
Molecular Weight324.43 g/mol
Exact Mass324.03
IUPAC Name2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
SMILESCOc1ccc(-c2cc3c(ccc4sc(C=O)cc43)s2)cc1
InChIInChI=1S/C18H12O2S2/c1-20-12-4-2-11(3-5-12)18-9-15-14-8-13(10-19)21-16(14)6-7-17(15)22-18/h2-10H,1H3
InChIKeyVETZINAHOJAKJB-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
5-(4-methoxyphenyl)thieno[3,2-b]thiophene
CID 135070727
7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
CID 143769806
7-methoxy-2-(4-methylphenyl)thiochromen-4-one
CID 154713863
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130956428
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
CID 130803865
2,5-bis[5-[4-(4-methoxyphenyl)phenyl]thiophen-2-yl]thiophene
CID 132513911
tributyl-[2-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]stannane
CID 142513471
4-(6-methoxy-1-benzothiophen-2-yl)-N-methylaniline
CID 46947162
2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole
CID 143769804
N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline
CID 118274774

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde?
The IUPAC name of 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde (CID 102590208) is 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde.
What is the SMILES notation for 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde?
The canonical SMILES for 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde is COc1ccc(-c2cc3c(ccc4sc(C=O)cc43)s2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde?
The InChIKey is VETZINAHOJAKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2S2/c1-20-12-4-2-11(3-5-12)18-9-15-14-8-13(10-19)21-16(14)6-7-17(15)22-18/h2-10H,1H3.
What are the key properties of 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde?
2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde has a molecular weight of 324.43 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde is sourced from PubChem (CID 102590208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).