N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide

C18H20N4O5S — CID 6445699

IUPACN-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccs1)C(=O)N/N=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H20N4O5S/c1-12(2)11-14(20-18(24)15-6-4-10-28-15)17(23)21-19-9-3-5-13-7-8-16(27-13)22(25)26/h3-10,12,14H,11H2,1-2H3,(H,20,24)(H,21,23)/b5-3+,19-9-/t14-/m0/s1
InChIKeyVRGJZTREYZCXFD-CPOLJKQSSA-N
MW404.45 g/mol
LogP3.21
Rot. Bonds9

About N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide

N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide (PubChem CID 6445699) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide
PubChem CID6445699
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC NameN-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccs1)C(=O)N/N=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H20N4O5S/c1-12(2)11-14(20-18(24)15-6-4-10-28-15)17(23)21-19-9-3-5-13-7-8-16(27-13)22(25)26/h3-10,12,14H,11H2,1-2H3,(H,20,24)(H,21,23)/b5-3+,19-9-/t14-/m0/s1
InChIKeyVRGJZTREYZCXFD-CPOLJKQSSA-N
XLogP3.21
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 56933867
N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]benzamide
CID 6146777
N'-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]oxamide
CID 23424395
5-nitro-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]furan-2-carboxamide
CID 23424385
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)
CID 11982845
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
[(2S)-4-methylpentan-2-yl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 95572910
N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 89261821
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
CID 71086661

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide (CID 6445699) is N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cccs1)C(=O)N/N=C\C=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide?
The InChIKey is VRGJZTREYZCXFD-CPOLJKQSSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-12(2)11-14(20-18(24)15-6-4-10-28-15)17(23)21-19-9-3-5-13-7-8-16(27-13)22(25)26/h3-10,12,14H,11H2,1-2H3,(H,20,24)(H,21,23)/b5-3+,19-9-/t14-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide?
N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 6445699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).