N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

About N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 71768924) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name	N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID	71768924
Molecular Formula	C24H25N7O4S
Molecular Weight	507.58 g/mol
Exact Mass	507.17
IUPAC Name	N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILES	CCn1c(=O)c(=O)[nH]c2cc3nc(NC(=O)c4ccc(-c5cn[nH]c5)s4)n(CCC(C)(C)O)c3cc21
InChI	InChI=1S/C24H25N7O4S/c1-4-30-16-10-17-15(9-14(16)27-21(33)22(30)34)28-23(31(17)8-7-24(2,3)35)29-20(32)19-6-5-18(36-19)13-11-25-26-12-13/h5-6,9-12,35H,4,7-8H2,1-3H3,(H,25,26)(H,27,33)(H,28,29,32)
InChIKey	CFKXYUPQBWLLGT-UHFFFAOYSA-N
XLogP	2.92
TPSA	150.69 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 71768924) is N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CCn1c(=O)c(=O)[nH]c2cc3nc(NC(=O)c4ccc(-c5cn[nH]c5)s4)n(CCC(C)(C)O)c3cc21.

What is the InChIKey of N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The InChIKey is CFKXYUPQBWLLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-4-30-16-10-17-15(9-14(16)27-21(33)22(30)34)28-23(31(17)8-7-24(2,3)35)29-20(32)19-6-5-18(36-19)13-11-25-26-12-13/h5-6,9-12,35H,4,7-8H2,1-3H3,(H,25,26)(H,27,33)(H,28,29,32).

What are the key properties of N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 507.58 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 71768924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).