5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C17H18N4O3S — CID 10498608

IUPAC5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C(=O)Cn2cnc3ccccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C17H18N4O3S/c1-3-20-15(23)14(16(24)21(4-2)17(20)25)13(22)9-19-10-18-11-7-5-6-8-12(11)19/h5-8,10,23H,3-4,9H2,1-2H3
InChIKeyCQRTYVBOCCHEIU-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.36
Rot. Bonds5

About 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 10498608) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID10498608
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C(=O)Cn2cnc3ccccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C17H18N4O3S/c1-3-20-15(23)14(16(24)21(4-2)17(20)25)13(22)9-19-10-18-11-7-5-6-8-12(11)19/h5-8,10,23H,3-4,9H2,1-2H3
InChIKeyCQRTYVBOCCHEIU-UHFFFAOYSA-N
XLogP2.36
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 10498608) is 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(C(=O)Cn2cnc3ccccc32)c(=O)n(CC)c1=S.
What is the InChIKey of 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CQRTYVBOCCHEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-20-15(23)14(16(24)21(4-2)17(20)25)13(22)9-19-10-18-11-7-5-6-8-12(11)19/h5-8,10,23H,3-4,9H2,1-2H3.
What are the key properties of 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 358.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzimidazol-1-yl)acetyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 10498608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).