N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide

C18H19N4O4S+ — CID 3456400

IUPACN-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2[nH]c3ccccc3[n+]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S/c1-3-26-12-8-9-14(16(10-12)22(24)25)19-17(23)11-27-18-20-13-6-4-5-7-15(13)21(18)2/h4-10H,3,11H2,1-2H3,(H,19,23)/p+1
InChIKeyNHFXAQKKOSWUPS-UHFFFAOYSA-O
MW387.44 g/mol
LogP3.03
Rot. Bonds7

About N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide

N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (PubChem CID 3456400) has the molecular formula C18H19N4O4S+ and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
PubChem CID3456400
Molecular FormulaC18H19N4O4S+
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2[nH]c3ccccc3[n+]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S/c1-3-26-12-8-9-14(16(10-12)22(24)25)19-17(23)11-27-18-20-13-6-4-5-7-15(13)21(18)2/h4-10H,3,11H2,1-2H3,(H,19,23)/p+1
InChIKeyNHFXAQKKOSWUPS-UHFFFAOYSA-O
XLogP3.03
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 23770323
N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 40689035
2-(2,5-dimethylphenyl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 35986495
N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 30063115
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 26388946
N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536121
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 42122994
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide (CID 3456400) is N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2[nH]c3ccccc3[n+]2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
The InChIKey is NHFXAQKKOSWUPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N4O4S/c1-3-26-12-8-9-14(16(10-12)22(24)25)19-17(23)11-27-18-20-13-6-4-5-7-15(13)21(18)2/h4-10H,3,11H2,1-2H3,(H,19,23)/p+1.
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide?
N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3456400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).