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

C16H14N4O4S — CID 3901842

IUPAC2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C16H14N4O4S/c1-24-12-6-7-13-14(8-12)19-16(18-13)25-9-15(21)17-10-2-4-11(5-3-10)20(22)23/h2-8H,9H2,1H3,(H,17,21)(H,18,19)
InChIKeyLYQDSNOFTIZWAX-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.21
Rot. Bonds6

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

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3901842) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID3901842
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C16H14N4O4S/c1-24-12-6-7-13-14(8-12)19-16(18-13)25-9-15(21)17-10-2-4-11(5-3-10)20(22)23/h2-8H,9H2,1H3,(H,17,21)(H,18,19)
InChIKeyLYQDSNOFTIZWAX-UHFFFAOYSA-N
XLogP3.21
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3901842) is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1.
What is the InChIKey of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is LYQDSNOFTIZWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-24-12-6-7-13-14(8-12)19-16(18-13)25-9-15(21)17-10-2-4-11(5-3-10)20(22)23/h2-8H,9H2,1H3,(H,17,21)(H,18,19).
What are the key properties of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 358.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3901842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).