ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate

C25H23N3O4S — CID 4838255

IUPACethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c1)n2CC
InChIInChI=1S/C25H23N3O4S/c1-4-27-21-12-8-18(25(29)32-5-2)14-20(21)26-24(27)17-9-13-23(22(15-17)28(30)31)33-19-10-6-16(3)7-11-19/h6-15H,4-5H2,1-3H3
InChIKeyAZFVBHQBOXVDQP-UHFFFAOYSA-N
MW461.54 g/mol
LogP6.27
Rot. Bonds7

About ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate

ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate (PubChem CID 4838255) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate
PubChem CID4838255
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Nameethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c1)n2CC
InChIInChI=1S/C25H23N3O4S/c1-4-27-21-12-8-18(25(29)32-5-2)14-20(21)26-24(27)17-9-13-23(22(15-17)28(30)31)33-19-10-6-16(3)7-11-19/h6-15H,4-5H2,1-3H3
InChIKeyAZFVBHQBOXVDQP-UHFFFAOYSA-N
XLogP6.27
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate (CID 4838255) is ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate?
The InChIKey is AZFVBHQBOXVDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-4-27-21-12-8-18(25(29)32-5-2)14-20(21)26-24(27)17-9-13-23(22(15-17)28(30)31)33-19-10-6-16(3)7-11-19/h6-15H,4-5H2,1-3H3.
What are the key properties of ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 4838255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).