2-heptylsulfanyl-3H-quinazolin-4-one

C15H20N2OS — CID 135464963

IUPAC2-heptylsulfanyl-3H-quinazolin-4-one
SMILESCCCCCCCSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H20N2OS/c1-2-3-4-5-8-11-19-15-16-13-10-7-6-9-12(13)14(18)17-15/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17,18)
InChIKeyWRERCAVJLPZPRT-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.99
Rot. Bonds7

About 2-heptylsulfanyl-3H-quinazolin-4-one

2-heptylsulfanyl-3H-quinazolin-4-one (PubChem CID 135464963) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-heptylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-heptylsulfanyl-3H-quinazolin-4-one
PubChem CID135464963
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-heptylsulfanyl-3H-quinazolin-4-one
SMILESCCCCCCCSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H20N2OS/c1-2-3-4-5-8-11-19-15-16-13-10-7-6-9-12(13)14(18)17-15/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17,18)
InChIKeyWRERCAVJLPZPRT-UHFFFAOYSA-N
XLogP3.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 137310422
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629888
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
CID 135449239
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923374
2-(2-naphthalen-1-yloxyethylsulfanyl)-3H-quinazolin-4-one
CID 135460544
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate
CID 136908450
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807

Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-heptylsulfanyl-3H-quinazolin-4-one (CID 135464963) is 2-heptylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-heptylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-heptylsulfanyl-3H-quinazolin-4-one is CCCCCCCSc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-heptylsulfanyl-3H-quinazolin-4-one?
The InChIKey is WRERCAVJLPZPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-2-3-4-5-8-11-19-15-16-13-10-7-6-9-12(13)14(18)17-15/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17,18).
What are the key properties of 2-heptylsulfanyl-3H-quinazolin-4-one?
2-heptylsulfanyl-3H-quinazolin-4-one has a molecular weight of 276.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135464963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).