3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide

C22H20N4O6 — CID 25427180

IUPAC3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nccnc2N[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C22H20N4O6/c1-29-13-6-4-12(5-7-13)25-20(27)17-19(24-11-10-23-17)26-21-14-8-9-15(30-2)18(31-3)16(14)22(28)32-21/h4-11,21H,1-3H3,(H,24,26)(H,25,27)/t21-/m1/s1
InChIKeyYBNZUXYTWKLDNL-OAQYLSRUSA-N
MW436.42 g/mol
LogP3.04
Rot. Bonds7

About 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide

3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide (PubChem CID 25427180) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
PubChem CID25427180
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nccnc2N[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C22H20N4O6/c1-29-13-6-4-12(5-7-13)25-20(27)17-19(24-11-10-23-17)26-21-14-8-9-15(30-2)18(31-3)16(14)22(28)32-21/h4-11,21H,1-3H3,(H,24,26)(H,25,27)/t21-/m1/s1
InChIKeyYBNZUXYTWKLDNL-OAQYLSRUSA-N
XLogP3.04
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3-(4-methoxyphenyl)urea
CID 6574304
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-methoxybenzohydrazide
CID 7657933
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3131561
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7574660
3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 7657786
N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide
CID 950585
(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657834

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide (CID 25427180) is 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide is COc1ccc(NC(=O)c2nccnc2N[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1.
What is the InChIKey of 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide?
The InChIKey is YBNZUXYTWKLDNL-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-29-13-6-4-12(5-7-13)25-20(27)17-19(24-11-10-23-17)26-21-14-8-9-15(30-2)18(31-3)16(14)22(28)32-21/h4-11,21H,1-3H3,(H,24,26)(H,25,27)/t21-/m1/s1.
What are the key properties of 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide?
3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 25427180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).