N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide

C46H36N6O2S4 — CID 177047252

IUPACN-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
SMILESCCCCNC(=O)c1ccc2nc(-c3ccc(-c4ccc(CCNC(=O)c5ccc6nc(-c7cccs7)c(-c7cccs7)nc6c5)cc4)s3)c(-c3cccs3)nc2c1
InChIInChI=1S/C46H36N6O2S4/c1-2-3-21-47-45(53)30-14-17-33-35(26-30)52-43(39-9-6-25-57-39)44(50-33)40-19-18-36(58-40)29-12-10-28(11-13-29)20-22-48-46(54)31-15-16-32-34(27-31)51-42(38-8-5-24-56-38)41(49-32)37-7-4-23-55-37/h4-19,23-27H,2-3,20-22H2,1H3,(H,47,53)(H,48,54)
InChIKeyPYFMVYAUEJZAIK-UHFFFAOYSA-N
MW833.10 g/mol
LogP11.66
Rot. Bonds13

About N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide

N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide (PubChem CID 177047252) has the molecular formula C46H36N6O2S4 and a molecular weight of 833.10 g/mol. Its IUPAC name is N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
PubChem CID177047252
Molecular FormulaC46H36N6O2S4
Molecular Weight833.10 g/mol
Exact Mass832.18
IUPAC NameN-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
SMILESCCCCNC(=O)c1ccc2nc(-c3ccc(-c4ccc(CCNC(=O)c5ccc6nc(-c7cccs7)c(-c7cccs7)nc6c5)cc4)s3)c(-c3cccs3)nc2c1
InChIInChI=1S/C46H36N6O2S4/c1-2-3-21-47-45(53)30-14-17-33-35(26-30)52-43(39-9-6-25-57-39)44(50-33)40-19-18-36(58-40)29-12-10-28(11-13-29)20-22-48-46(54)31-15-16-32-34(27-31)51-42(38-8-5-24-56-38)41(49-32)37-7-4-23-55-37/h4-19,23-27H,2-3,20-22H2,1H3,(H,47,53)(H,48,54)
InChIKeyPYFMVYAUEJZAIK-UHFFFAOYSA-N
XLogP11.66
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.10
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide with MolForge

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Related Compounds

2-[(2,3-dithiophen-2-ylquinoxaline-6-carbonyl)amino]ethyl-dimethylazanium
CID 3713317
N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 142989785
N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
3-(2-ethyl-5-thiophen-2-yltriazol-4-yl)-N-(4-phenylbutyl)benzamide
CID 163197060
1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051097
1-N-butyl-3-N-[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051094
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 1329977
N-butyl-4-(1,3-thiazol-2-yl)benzamide
CID 110690289
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051077
N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide;N-(2-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-propyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 159899323

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
The IUPAC name of 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) is N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
The canonical SMILES for N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide is CCCCNC(=O)c1ccc2nc(-c3ccc(-c4ccc(CCNC(=O)c5ccc6nc(-c7cccs7)c(-c7cccs7)nc6c5)cc4)s3)c(-c3cccs3)nc2c1.
What is the InChIKey of N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
The InChIKey is PYFMVYAUEJZAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N6O2S4/c1-2-3-21-47-45(53)30-14-17-33-35(26-30)52-43(39-9-6-25-57-39)44(50-33)40-19-18-36(58-40)29-12-10-28(11-13-29)20-22-48-46(54)31-15-16-32-34(27-31)51-42(38-8-5-24-56-38)41(49-32)37-7-4-23-55-37/h4-19,23-27H,2-3,20-22H2,1H3,(H,47,53)(H,48,54).
What are the key properties of N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide has a molecular weight of 833.10 g/mol, XLogP of 11.66, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-[6-(butylcarbamoyl)-3-thiophen-2-ylquinoxalin-2-yl]thiophen-2-yl]phenyl]ethyl]-2,3-dithiophen-2-ylquinoxaline-6-carboxamide is sourced from PubChem (CID 177047252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).