3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C17H17N3O2S — CID 49466355

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1c(C)cnc(Cn2c(=S)[nH]c3ccccc3c2=O)c1C
InChIInChI=1S/C17H17N3O2S/c1-10-8-18-14(11(2)15(10)22-3)9-20-16(21)12-6-4-5-7-13(12)19-17(20)23/h4-8H,9H2,1-3H3,(H,19,23)
InChIKeyQZKVBTGGJAIHKM-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.13
Rot. Bonds3

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 49466355) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID49466355
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1c(C)cnc(Cn2c(=S)[nH]c3ccccc3c2=O)c1C
InChIInChI=1S/C17H17N3O2S/c1-10-8-18-14(11(2)15(10)22-3)9-20-16(21)12-6-4-5-7-13(12)19-17(20)23/h4-8H,9H2,1-3H3,(H,19,23)
InChIKeyQZKVBTGGJAIHKM-UHFFFAOYSA-N
XLogP3.13
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 61059183
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 63296109
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
3-(1H-imidazol-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 167511144
2-chloro-10-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimido[1,2-a]benzimidazol-4-one
CID 71652884
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17271636
(5S)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 95627431
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53199651
3-(5-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3332007
6-chloro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylpyrimidin-4-one
CID 114581943
2-(1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
CID 42656182

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 49466355) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1c(C)cnc(Cn2c(=S)[nH]c3ccccc3c2=O)c1C.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is QZKVBTGGJAIHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10-8-18-14(11(2)15(10)22-3)9-20-16(21)12-6-4-5-7-13(12)19-17(20)23/h4-8H,9H2,1-3H3,(H,19,23).
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 327.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 49466355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).