2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline

C26H17NOS — CID 89375681

IUPAC2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline
SMILESCOc1ccc2c(c1)c1ccccc1c1cc(-c3ccc4ccccc4n3)sc21
InChIInChI=1S/C26H17NOS/c1-28-17-11-12-20-21(14-17)18-7-3-4-8-19(18)22-15-25(29-26(20)22)24-13-10-16-6-2-5-9-23(16)27-24/h2-15H,1H3
InChIKeyJILBIBUZDCYMCO-UHFFFAOYSA-N
MW391.50 g/mol
LogP7.43
Rot. Bonds2

About 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline

2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline (PubChem CID 89375681) has the molecular formula C26H17NOS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline.

Molecular Properties

Compound Name2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline
PubChem CID89375681
Molecular FormulaC26H17NOS
Molecular Weight391.50 g/mol
Exact Mass391.10
IUPAC Name2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline
SMILESCOc1ccc2c(c1)c1ccccc1c1cc(-c3ccc4ccccc4n3)sc21
InChIInChI=1S/C26H17NOS/c1-28-17-11-12-20-21(14-17)18-7-3-4-8-19(18)22-15-25(29-26(20)22)24-13-10-16-6-2-5-9-23(16)27-24/h2-15H,1H3
InChIKeyJILBIBUZDCYMCO-UHFFFAOYSA-N
XLogP7.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline?
The IUPAC name of 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline (CID 89375681) is 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline.
What is the SMILES notation for 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline?
The canonical SMILES for 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline is COc1ccc2c(c1)c1ccccc1c1cc(-c3ccc4ccccc4n3)sc21.
What is the InChIKey of 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline?
The InChIKey is JILBIBUZDCYMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NOS/c1-28-17-11-12-20-21(14-17)18-7-3-4-8-19(18)22-15-25(29-26(20)22)24-13-10-16-6-2-5-9-23(16)27-24/h2-15H,1H3.
What are the key properties of 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline?
2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline has a molecular weight of 391.50 g/mol, XLogP of 7.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methoxyphenanthro[9,10-b]thiophen-2-yl)quinoline is sourced from PubChem (CID 89375681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).