N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

C18H18N4O4S — CID 4282153

IUPACN-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCCNC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC
InChIInChI=1S/C18H18N4O4S/c1-3-19-17(23)11-27-18-20-13-10-12(22(24)25)8-9-14(13)21(18)15-6-4-5-7-16(15)26-2/h4-10H,3,11H2,1-2H3,(H,19,23)
InChIKeyPUBLVPCNOOYQHQ-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.17
Rot. Bonds7

About N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (PubChem CID 4282153) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
PubChem CID4282153
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCCNC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC
InChIInChI=1S/C18H18N4O4S/c1-3-19-17(23)11-27-18-20-13-10-12(22(24)25)8-9-14(13)21(18)15-6-4-5-7-16(15)26-2/h4-10H,3,11H2,1-2H3,(H,19,23)
InChIKeyPUBLVPCNOOYQHQ-UHFFFAOYSA-N
XLogP3.17
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 7247405
N-butan-2-yl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3908701
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 5131633
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23826310
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 98415719

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (CID 4282153) is N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is CCNC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC.
What is the InChIKey of N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The InChIKey is PUBLVPCNOOYQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-19-17(23)11-27-18-20-13-10-12(22(24)25)8-9-14(13)21(18)15-6-4-5-7-16(15)26-2/h4-10H,3,11H2,1-2H3,(H,19,23).
What are the key properties of N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 386.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4282153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).