3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

C20H21N3O2S — CID 78341966

IUPAC3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCc1ccc(CN2C(=O)C3C=C(N4CCOCC4)C=CC3=NC2=S)cc1
InChIInChI=1S/C20H21N3O2S/c1-14-2-4-15(5-3-14)13-23-19(24)17-12-16(22-8-10-25-11-9-22)6-7-18(17)21-20(23)26/h2-7,12,17H,8-11,13H2,1H3
InChIKeyCPUYKDSAUCGMMJ-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.47
Rot. Bonds3

About 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one

3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78341966) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78341966
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCc1ccc(CN2C(=O)C3C=C(N4CCOCC4)C=CC3=NC2=S)cc1
InChIInChI=1S/C20H21N3O2S/c1-14-2-4-15(5-3-14)13-23-19(24)17-12-16(22-8-10-25-11-9-22)6-7-18(17)21-20(23)26/h2-7,12,17H,8-11,13H2,1H3
InChIKeyCPUYKDSAUCGMMJ-UHFFFAOYSA-N
XLogP2.47
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one (CID 78341966) is 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is Cc1ccc(CN2C(=O)C3C=C(N4CCOCC4)C=CC3=NC2=S)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is CPUYKDSAUCGMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-2-4-15(5-3-14)13-23-19(24)17-12-16(22-8-10-25-11-9-22)6-7-18(17)21-20(23)26/h2-7,12,17H,8-11,13H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one?
3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 367.47 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78341966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).