N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

C18H18N4O4S — CID 40689035

IUPACN-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3ccc(C)cc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S/c1-3-26-12-5-7-14(16(9-12)22(24)25)19-17(23)10-27-18-20-13-6-4-11(2)8-15(13)21-18/h4-9H,3,10H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyIZROXOVYHWQKEE-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.91
Rot. Bonds7

About N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 40689035) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID40689035
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3ccc(C)cc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O4S/c1-3-26-12-5-7-14(16(9-12)22(24)25)19-17(23)10-27-18-20-13-6-4-11(2)8-15(13)21-18/h4-9H,3,10H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyIZROXOVYHWQKEE-UHFFFAOYSA-N
XLogP3.91
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2120359
2-(2,5-dimethylphenyl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 35986495
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40555975
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3489181
N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3456400
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324816
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4527616
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2172545
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135399434
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4050197
N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 40689035) is N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3ccc(C)cc3[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is IZROXOVYHWQKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-26-12-5-7-14(16(9-12)22(24)25)19-17(23)10-27-18-20-13-6-4-11(2)8-15(13)21-18/h4-9H,3,10H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 386.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 40689035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).