1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide

C25H25N3O3S — CID 24550451

IUPAC1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide
SMILESCCCc1ccc(C(NC(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)c2cccs2)cc1
InChIInChI=1S/C25H25N3O3S/c1-3-6-16-8-10-17(11-9-16)22(21-7-5-14-32-21)27-23(29)18-12-13-20-19(15-18)26-24(30)25(31)28(20)4-2/h5,7-15,22H,3-4,6H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyXYEJFZKJLZSXDW-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.24
Rot. Bonds7

About 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide

1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide (PubChem CID 24550451) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide
PubChem CID24550451
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide
SMILESCCCc1ccc(C(NC(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)c2cccs2)cc1
InChIInChI=1S/C25H25N3O3S/c1-3-6-16-8-10-17(11-9-16)22(21-7-5-14-32-21)27-23(29)18-12-13-20-19(15-18)26-24(30)25(31)28(20)4-2/h5,7-15,22H,3-4,6H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyXYEJFZKJLZSXDW-UHFFFAOYSA-N
XLogP4.24
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
N-[1-(4-chlorophenyl)propyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 17441845
1-ethyl-N-(3-methyl-1-phenylbutyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 78799420
1,3-diethyl-2-oxo-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]benzimidazole-5-carboxamide
CID 51594742
3-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]benzamide
CID 97098942
1-ethyl-2,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-quinoxaline-6-carboxamide
CID 27742876
1-methylsulfonyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-2,3-dihydroindole-5-carboxamide
CID 46548669
1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120653143
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 40716634
7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56560084
4-(acetamidomethyl)-N-[(4-butylphenyl)-thiophen-2-ylmethyl]benzamide
CID 46655862
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 46433882

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide?
The IUPAC name of 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide (CID 24550451) is 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide?
The canonical SMILES for 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide is CCCc1ccc(C(NC(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)c2cccs2)cc1.
What is the InChIKey of 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide?
The InChIKey is XYEJFZKJLZSXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-3-6-16-8-10-17(11-9-16)22(21-7-5-14-32-21)27-23(29)18-12-13-20-19(15-18)26-24(30)25(31)28(20)4-2/h5,7-15,22H,3-4,6H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide?
1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 24550451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).