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

C23H21N3O3S2 — CID 14877912

IUPACphenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C23H21N3O3S2/c1-3-30-21-13-14-24-19(16(21)2)15-31(28)22-25-18-11-7-8-12-20(18)26(22)23(27)29-17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3
InChIKeyPRFIJCBKPKJUGQ-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.21
Rot. Bonds6

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

phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (PubChem CID 14877912) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Namephenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
PubChem CID14877912
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Namephenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C23H21N3O3S2/c1-3-30-21-13-14-24-19(16(21)2)15-31(28)22-25-18-11-7-8-12-20(18)26(22)23(27)29-17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3
InChIKeyPRFIJCBKPKJUGQ-UHFFFAOYSA-N
XLogP5.21
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The IUPAC name of phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (CID 14877912) is phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.
What is the SMILES notation for phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The canonical SMILES for phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)Oc2ccccc2)c1C.
What is the InChIKey of phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The InChIKey is PRFIJCBKPKJUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-3-30-21-13-14-24-19(16(21)2)15-31(28)22-25-18-11-7-8-12-20(18)26(22)23(27)29-17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3.
What are the key properties of phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 14877912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).