N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide

C16H13N3O5 — CID 60556788

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C16H13N3O5/c1-3-11-5-4-6-12(9-11)17-14(20)10-18(2)16(21)13-7-8-15(24-13)19(22)23/h1,4-9H,10H2,2H3,(H,17,20)
InChIKeyJFFDWPHVDQJHBO-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.88
Rot. Bonds5

About N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide (PubChem CID 60556788) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide
PubChem CID60556788
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C16H13N3O5/c1-3-11-5-4-6-12(9-11)17-14(20)10-18(2)16(21)13-7-8-15(24-13)19(22)23/h1,4-9H,10H2,2H3,(H,17,20)
InChIKeyJFFDWPHVDQJHBO-UHFFFAOYSA-N
XLogP1.88
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 46450103
4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835518
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide
CID 55993864
N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide
CID 110898647
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2H-triazolo[4,5-b]pyridine-6-carboxamide
CID 75440945
2-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 78902898
N-[3-(diethylcarbamoyl)phenyl]-5-nitrofuran-2-carboxamide
CID 51148651
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide
CID 55958832

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide (CID 60556788) is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide?
The InChIKey is JFFDWPHVDQJHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-3-11-5-4-6-12(9-11)17-14(20)10-18(2)16(21)13-7-8-15(24-13)19(22)23/h1,4-9H,10H2,2H3,(H,17,20).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide has a molecular weight of 327.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 60556788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).