N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide

C24H23N7O3S — CID 71768711

IUPACN-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
SMILESCCOCCCn1c(NC(=O)c2ccc(-c3cncnc3)s2)nc2cc3[nH]c(=O)c(C)nc3cc21
InChIInChI=1S/C24H23N7O3S/c1-3-34-8-4-7-31-19-10-17-16(28-22(32)14(2)27-17)9-18(19)29-24(31)30-23(33)21-6-5-20(35-21)15-11-25-13-26-12-15/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,28,32)(H,29,30,33)
InChIKeyYFRBMKALJDSGNG-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.78
Rot. Bonds8

About N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide

N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide (PubChem CID 71768711) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
PubChem CID71768711
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC NameN-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
SMILESCCOCCCn1c(NC(=O)c2ccc(-c3cncnc3)s2)nc2cc3[nH]c(=O)c(C)nc3cc21
InChIInChI=1S/C24H23N7O3S/c1-3-34-8-4-7-31-19-10-17-16(28-22(32)14(2)27-17)9-18(19)29-24(31)30-23(33)21-6-5-20(35-21)15-11-25-13-26-12-15/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,28,32)(H,29,30,33)
InChIKeyYFRBMKALJDSGNG-UHFFFAOYSA-N
XLogP3.78
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide (CID 71768711) is N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide is CCOCCCn1c(NC(=O)c2ccc(-c3cncnc3)s2)nc2cc3[nH]c(=O)c(C)nc3cc21.
What is the InChIKey of N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?
The InChIKey is YFRBMKALJDSGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-3-34-8-4-7-31-19-10-17-16(28-22(32)14(2)27-17)9-18(19)29-24(31)30-23(33)21-6-5-20(35-21)15-11-25-13-26-12-15/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,28,32)(H,29,30,33).
What are the key properties of N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?
N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethoxypropyl)-7-methyl-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide is sourced from PubChem (CID 71768711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).