4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole

C16H15N3O2S2 — CID 71890958

IUPAC4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole
SMILESCc1[nH]c(SCc2csc([N+](=O)[O-])c2)nc1Cc1ccccc1
InChIInChI=1S/C16H15N3O2S2/c1-11-14(7-12-5-3-2-4-6-12)18-16(17-11)23-10-13-8-15(19(20)21)22-9-13/h2-6,8-9H,7,10H2,1H3,(H,17,18)
InChIKeyORYJHFLFWYYDQN-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.57
Rot. Bonds6

About 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole

4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole (PubChem CID 71890958) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole
PubChem CID71890958
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Name4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole
SMILESCc1[nH]c(SCc2csc([N+](=O)[O-])c2)nc1Cc1ccccc1
InChIInChI=1S/C16H15N3O2S2/c1-11-14(7-12-5-3-2-4-6-12)18-16(17-11)23-10-13-8-15(19(20)21)22-9-13/h2-6,8-9H,7,10H2,1H3,(H,17,18)
InChIKeyORYJHFLFWYYDQN-UHFFFAOYSA-N
XLogP4.57
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole?
The IUPAC name of 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole (CID 71890958) is 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole.
What is the SMILES notation for 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole?
The canonical SMILES for 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole is Cc1[nH]c(SCc2csc([N+](=O)[O-])c2)nc1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole?
The InChIKey is ORYJHFLFWYYDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-11-14(7-12-5-3-2-4-6-12)18-16(17-11)23-10-13-8-15(19(20)21)22-9-13/h2-6,8-9H,7,10H2,1H3,(H,17,18).
What are the key properties of 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole?
4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole has a molecular weight of 345.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-[(5-nitrothiophen-3-yl)methylsulfanyl]-1H-imidazole is sourced from PubChem (CID 71890958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).