2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide

C17H16N4O3S — CID 55305652

IUPAC2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C17H16N4O3S/c1-2-20-15-6-4-3-5-14(15)19-17(20)25-11-16(22)18-12-7-9-13(10-8-12)21(23)24/h3-10H,2,11H2,1H3,(H,18,22)
InChIKeyDUDHWLKIQWBLTC-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.70
Rot. Bonds6

About 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 55305652) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID55305652
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C17H16N4O3S/c1-2-20-15-6-4-3-5-14(15)19-17(20)25-11-16(22)18-12-7-9-13(10-8-12)21(23)24/h3-10H,2,11H2,1H3,(H,18,22)
InChIKeyDUDHWLKIQWBLTC-UHFFFAOYSA-N
XLogP3.70
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
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-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-iodophenyl)acetamide
CID 18279761
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171496
N-(3,4-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171467
2-(2-methylbenzimidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 7755868
N-(3,5-dimethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1142140
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16500021
N-(4-acetamidophenyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774742
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802
N-(2,6-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171502
N-(2,6-difluorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7246603
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 55979578
6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427442

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide (CID 55305652) is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide is CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc21.
What is the InChIKey of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is DUDHWLKIQWBLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-20-15-6-4-3-5-14(15)19-17(20)25-11-16(22)18-12-7-9-13(10-8-12)21(23)24/h3-10H,2,11H2,1H3,(H,18,22).
What are the key properties of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide?
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 356.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 55305652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).