N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide

C29H31N3O5S — CID 91808687

IUPACN-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1
InChIInChI=1S/C29H31N3O5S/c1-17(2)16-22(33)24-26(21-6-5-13-30-25(21)28(35)31-14-15-37-4)32(29(36)27(24)34)20-10-8-19(9-11-20)23-12-7-18(3)38-23/h5-13,17,24,26H,14-16H2,1-4H3,(H,31,35)
InChIKeyQCPUGAZMZLLJIV-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.38
Rot. Bonds10

About N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide

N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide (PubChem CID 91808687) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide
PubChem CID91808687
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC NameN-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide
SMILESCOCCNC(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1
InChIInChI=1S/C29H31N3O5S/c1-17(2)16-22(33)24-26(21-6-5-13-30-25(21)28(35)31-14-15-37-4)32(29(36)27(24)34)20-10-8-19(9-11-20)23-12-7-18(3)38-23/h5-13,17,24,26H,14-16H2,1-4H3,(H,31,35)
InChIKeyQCPUGAZMZLLJIV-UHFFFAOYSA-N
XLogP4.38
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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3-{4-[4-(3-Pyridinylcarbonyl)phenyl]-1-piperazinyl}-1-(2-thienylmethyl)-2,5-pyrrolidinedione
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2-(2-benzoyl-1H-pyrrol-1-yl)-N-(thien-2-ylmethyl)acetamide
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N-(3-(2-oxo-2-(pyridin-2-yl)acetyl)phenyl)-2-(thiophen-2-yl)acetamide
CID 49857906
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide
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N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-6-thiophen-2-ylpyridine-3-carboxamide
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4-(2,2-Dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione
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4-(2,2-Dimethylpropanoyl)-5-(2-methyl-3-pyridinyl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione
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4-(2,2-Dimethylpropanoyl)-5-(2-methyl-3-pyridinyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808289

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide (CID 91808687) is N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide is COCCNC(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide?
The InChIKey is QCPUGAZMZLLJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-17(2)16-22(33)24-26(21-6-5-13-30-25(21)28(35)31-14-15-37-4)32(29(36)27(24)34)20-10-8-19(9-11-20)23-12-7-18(3)38-23/h5-13,17,24,26H,14-16H2,1-4H3,(H,31,35).
What are the key properties of N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide?
N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 91808687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).