3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

C18H23N3O2S — CID 102560609

IUPAC3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)CC(C)C1
InChIInChI=1S/C18H23N3O2S/c1-12-7-8-20(10-13(2)9-12)16(22)11-21-17(23)14-5-3-4-6-15(14)19-18(21)24/h3-6,12-13H,7-11H2,1-2H3,(H,19,24)
InChIKeyDLMNBVPFKGJUSM-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.95
Rot. Bonds2

About 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 102560609) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID102560609
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC1CCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)CC(C)C1
InChIInChI=1S/C18H23N3O2S/c1-12-7-8-20(10-13(2)9-12)16(22)11-21-17(23)14-5-3-4-6-15(14)19-18(21)24/h3-6,12-13H,7-11H2,1-2H3,(H,19,24)
InChIKeyDLMNBVPFKGJUSM-UHFFFAOYSA-N
XLogP2.95
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4619820
3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4170830
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99577631
3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102559572
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 5115252
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3358550
3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 46674519
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
3,5-dimethyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]azepane-1-carboxamide
CID 75387845

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 102560609) is 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is CC1CCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)CC(C)C1.
What is the InChIKey of 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DLMNBVPFKGJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-7-8-20(10-13(2)9-12)16(22)11-21-17(23)14-5-3-4-6-15(14)19-18(21)24/h3-6,12-13H,7-11H2,1-2H3,(H,19,24).
What are the key properties of 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 345.47 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 102560609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).