N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide

C26H23N3OS2 — CID 142989785

IUPACN-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
SMILESO=C(NCCCC1=CCCC=C1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIInChI=1S/C26H23N3OS2/c30-26(27-14-4-9-18-7-2-1-3-8-18)19-12-13-20-21(17-19)29-25(23-11-6-16-32-23)24(28-20)22-10-5-15-31-22/h2,5-8,10-13,15-17H,1,3-4,9,14H2,(H,27,30)
InChIKeyFJGLUNVMJSXIFC-UHFFFAOYSA-N
MW457.62 g/mol
LogP6.87
Rot. Bonds7

About N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide

N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide (PubChem CID 142989785) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
PubChem CID142989785
Molecular FormulaC26H23N3OS2
Molecular Weight457.62 g/mol
Exact Mass457.13
IUPAC NameN-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
SMILESO=C(NCCCC1=CCCC=C1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIInChI=1S/C26H23N3OS2/c30-26(27-14-4-9-18-7-2-1-3-8-18)19-12-13-20-21(17-19)29-25(23-11-6-16-32-23)24(28-20)22-10-5-15-31-22/h2,5-8,10-13,15-17H,1,3-4,9,14H2,(H,27,30)
InChIKeyFJGLUNVMJSXIFC-UHFFFAOYSA-N
XLogP6.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(2,3-dithiophen-2-ylquinoxaline-6-carbonyl)amino]ethyl-dimethylazanium
CID 3713317
N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 177047252
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 1329977
2-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexen-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
CID 144949059
N-pyridin-3-yl-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 2300708
3-[1-[(Z)-but-1-enyl]sulfanylethenyl]-N-(2-morpholin-4-ylethyl)-2-thiophen-2-ylquinoxaline-6-carboxamide
CID 142989803
N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
N-(3-hydroxypropyl)phenanthro[9,10-b]quinoxaline-11-carboxamide
CID 3105372
2,3-diethyl-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
CID 22588071
3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide
CID 163197060
3,4-dimethyl-N-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7694174
(2,3-dithiophen-2-ylquinoxalin-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 129254431

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
The IUPAC name of N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide (CID 142989785) is N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
The canonical SMILES for N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide is O=C(NCCCC1=CCCC=C1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1.
What is the InChIKey of N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
The InChIKey is FJGLUNVMJSXIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS2/c30-26(27-14-4-9-18-7-2-1-3-8-18)19-12-13-20-21(17-19)29-25(23-11-6-16-32-23)24(28-20)22-10-5-15-31-22/h2,5-8,10-13,15-17H,1,3-4,9,14H2,(H,27,30).
What are the key properties of N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide is sourced from PubChem (CID 142989785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).