7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde

C17H11NO3S2 — CID 178132394

IUPAC7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde
SMILESCOc1ccc(-n2c3cc(C=O)sc3c3sc(C=O)cc32)cc1
InChIInChI=1S/C17H11NO3S2/c1-21-11-4-2-10(3-5-11)18-14-6-12(8-19)22-16(14)17-15(18)7-13(9-20)23-17/h2-9H,1H3
InChIKeyFZLKSLJQRYQCCO-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.54
Rot. Bonds4

About 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde

7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde (PubChem CID 178132394) has the molecular formula C17H11NO3S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde
PubChem CID178132394
Molecular FormulaC17H11NO3S2
Molecular Weight341.41 g/mol
Exact Mass341.02
IUPAC Name7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde
SMILESCOc1ccc(-n2c3cc(C=O)sc3c3sc(C=O)cc32)cc1
InChIInChI=1S/C17H11NO3S2/c1-21-11-4-2-10(3-5-11)18-14-6-12(8-19)22-16(14)17-15(18)7-13(9-20)23-17/h2-9H,1H3
InChIKeyFZLKSLJQRYQCCO-UHFFFAOYSA-N
XLogP4.54
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde?
The IUPAC name of 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde (CID 178132394) is 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde.
What is the SMILES notation for 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde?
The canonical SMILES for 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde is COc1ccc(-n2c3cc(C=O)sc3c3sc(C=O)cc32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde?
The InChIKey is FZLKSLJQRYQCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S2/c1-21-11-4-2-10(3-5-11)18-14-6-12(8-19)22-16(14)17-15(18)7-13(9-20)23-17/h2-9H,1H3.
What are the key properties of 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde?
7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde has a molecular weight of 341.41 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde is sourced from PubChem (CID 178132394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).