N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide

C24H27N3O7S — CID 22094030

IUPACN-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
SMILESCCOCOCC(CC(Cc1csc2ccccc12)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O7S/c1-2-33-15-34-13-19(25-23(28)16-7-9-20(10-8-16)27(31)32)12-17(24(29)26-30)11-18-14-35-22-6-4-3-5-21(18)22/h3-10,14,17,19,30H,2,11-13,15H2,1H3,(H,25,28)(H,26,29)
InChIKeyQJEHSDVRBPYTRX-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.67
Rot. Bonds13

About N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide

N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide (PubChem CID 22094030) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
PubChem CID22094030
Molecular FormulaC24H27N3O7S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC NameN-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
SMILESCCOCOCC(CC(Cc1csc2ccccc12)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O7S/c1-2-33-15-34-13-19(25-23(28)16-7-9-20(10-8-16)27(31)32)12-17(24(29)26-30)11-18-14-35-22-6-4-3-5-21(18)22/h3-10,14,17,19,30H,2,11-13,15H2,1H3,(H,25,28)(H,26,29)
InChIKeyQJEHSDVRBPYTRX-UHFFFAOYSA-N
XLogP3.67
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22344777
[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate
CID 20590829
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902
4-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 22093896
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide
CID 22093732
4-chloro-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 59901557
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
CID 20590873
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide
CID 22093668

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide (CID 22094030) is N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide is CCOCOCC(CC(Cc1csc2ccccc12)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide?
The InChIKey is QJEHSDVRBPYTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-2-33-15-34-13-19(25-23(28)16-7-9-20(10-8-16)27(31)32)12-17(24(29)26-30)11-18-14-35-22-6-4-3-5-21(18)22/h3-10,14,17,19,30H,2,11-13,15H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide?
N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide has a molecular weight of 501.56 g/mol, XLogP of 3.67, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 22094030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).