[4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C24H28N4O4S — CID 21050826

IUPAC[4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H28N4O4S/c1-17(2)7-5-15-32-23-22(28(30)31)21(18-8-3-4-9-19(18)25-23)26-11-13-27(14-12-26)24(29)20-10-6-16-33-20/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3
InChIKeyJZKCVYYKUJLFTA-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.98
Rot. Bonds8

About [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 21050826) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID21050826
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name[4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H28N4O4S/c1-17(2)7-5-15-32-23-22(28(30)31)21(18-8-3-4-9-19(18)25-23)26-11-13-27(14-12-26)24(29)20-10-6-16-33-20/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3
InChIKeyJZKCVYYKUJLFTA-UHFFFAOYSA-N
XLogP4.98
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 21050826) is [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is CC(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JZKCVYYKUJLFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-17(2)7-5-15-32-23-22(28(30)31)21(18-8-3-4-9-19(18)25-23)26-11-13-27(14-12-26)24(29)20-10-6-16-33-20/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3.
What are the key properties of [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 468.58 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylpentoxy)-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 21050826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).