[2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone

C20H27NOS — CID 139658662

IUPAC[2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone
SMILESNCCCCCCCCCc1ccccc1C(=O)c1cccs1
InChIInChI=1S/C20H27NOS/c21-15-9-5-3-1-2-4-6-11-17-12-7-8-13-18(17)20(22)19-14-10-16-23-19/h7-8,10,12-14,16H,1-6,9,11,15,21H2
InChIKeyWBJLQHZJEZGDCA-UHFFFAOYSA-N
MW329.51 g/mol
LogP5.21
Rot. Bonds11

About [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone

[2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone (PubChem CID 139658662) has the molecular formula C20H27NOS and a molecular weight of 329.51 g/mol. Its IUPAC name is [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone
PubChem CID139658662
Molecular FormulaC20H27NOS
Molecular Weight329.51 g/mol
Exact Mass329.18
IUPAC Name[2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone
SMILESNCCCCCCCCCc1ccccc1C(=O)c1cccs1
InChIInChI=1S/C20H27NOS/c21-15-9-5-3-1-2-4-6-11-17-12-7-8-13-18(17)20(22)19-14-10-16-23-19/h7-8,10,12-14,16H,1-6,9,11,15,21H2
InChIKeyWBJLQHZJEZGDCA-UHFFFAOYSA-N
XLogP5.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone (CID 139658662) is [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone is NCCCCCCCCCc1ccccc1C(=O)c1cccs1.
What is the InChIKey of [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone?
The InChIKey is WBJLQHZJEZGDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NOS/c21-15-9-5-3-1-2-4-6-11-17-12-7-8-13-18(17)20(22)19-14-10-16-23-19/h7-8,10,12-14,16H,1-6,9,11,15,21H2.
What are the key properties of [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone?
[2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone has a molecular weight of 329.51 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-aminononyl)phenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 139658662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).