5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one

C15H17N3OS — CID 658693

IUPAC5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one
SMILESCC1=C(Sc2nc3ccccc3[nH]2)C(=O)NC(C)(C)C1
InChIInChI=1S/C15H17N3OS/c1-9-8-15(2,3)18-13(19)12(9)20-14-16-10-6-4-5-7-11(10)17-14/h4-7H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYZDHFFZRCRBQOY-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.23
Rot. Bonds2

About 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one

5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one (PubChem CID 658693) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one
PubChem CID658693
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one
SMILESCC1=C(Sc2nc3ccccc3[nH]2)C(=O)NC(C)(C)C1
InChIInChI=1S/C15H17N3OS/c1-9-8-15(2,3)18-13(19)12(9)20-14-16-10-6-4-5-7-11(10)17-14/h4-7H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYZDHFFZRCRBQOY-UHFFFAOYSA-N
XLogP3.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one (CID 658693) is 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one is CC1=C(Sc2nc3ccccc3[nH]2)C(=O)NC(C)(C)C1.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one?
The InChIKey is YZDHFFZRCRBQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-9-8-15(2,3)18-13(19)12(9)20-14-16-10-6-4-5-7-11(10)17-14/h4-7H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one?
5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one has a molecular weight of 287.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one is sourced from PubChem (CID 658693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).