2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate

C21H25N3O3S2 — CID 14877911

IUPAC2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCC(C)C)c1C
InChIInChI=1S/C21H25N3O3S2/c1-5-28-19-10-11-22-17(15(19)4)13-29(26)20-23-16-8-6-7-9-18(16)24(20)21(25)27-12-14(2)3/h6-11,14H,5,12-13H2,1-4H3
InChIKeyHPGYIOQSPVFGSE-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.80
Rot. Bonds7

About 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate

2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (PubChem CID 14877911) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
PubChem CID14877911
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCC(C)C)c1C
InChIInChI=1S/C21H25N3O3S2/c1-5-28-19-10-11-22-17(15(19)4)13-29(26)20-23-16-8-6-7-9-18(16)24(20)21(25)27-12-14(2)3/h6-11,14H,5,12-13H2,1-4H3
InChIKeyHPGYIOQSPVFGSE-UHFFFAOYSA-N
XLogP4.80
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (CID 14877911) is 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCC(C)C)c1C.
What is the InChIKey of 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The InChIKey is HPGYIOQSPVFGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-5-28-19-10-11-22-17(15(19)4)13-29(26)20-23-16-8-6-7-9-18(16)24(20)21(25)27-12-14(2)3/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 14877911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).