1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C23H24N2O2S — CID 110528949

IUPAC1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCc1ccccc1COc1ccccc1C1NC(=S)N(C)C2=C1C(=O)CCC2
InChIInChI=1S/C23H24N2O2S/c1-15-8-3-4-9-16(15)14-27-20-13-6-5-10-17(20)22-21-18(11-7-12-19(21)26)25(2)23(28)24-22/h3-6,8-10,13,22H,7,11-12,14H2,1-2H3,(H,24,28)
InChIKeyGXCZOTQNPWGUQU-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.44
Rot. Bonds4

About 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528949) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110528949
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCc1ccccc1COc1ccccc1C1NC(=S)N(C)C2=C1C(=O)CCC2
InChIInChI=1S/C23H24N2O2S/c1-15-8-3-4-9-16(15)14-27-20-13-6-5-10-17(20)22-21-18(11-7-12-19(21)26)25(2)23(28)24-22/h3-6,8-10,13,22H,7,11-12,14H2,1-2H3,(H,24,28)
InChIKeyGXCZOTQNPWGUQU-UHFFFAOYSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529090
4-[2-[(4-bromophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529212
4-(3-methoxy-2-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529051
4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528003
1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528892
4-(2-bromo-3,4-dimethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529074
4-(3-methoxy-2-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528153
4-(3,5-dibromo-2-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529172
1-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528799
1-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529136
4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529204
4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528795

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528949) is 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is Cc1ccccc1COc1ccccc1C1NC(=S)N(C)C2=C1C(=O)CCC2.
What is the InChIKey of 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is GXCZOTQNPWGUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-15-8-3-4-9-16(15)14-27-20-13-6-5-10-17(20)22-21-18(11-7-12-19(21)26)25(2)23(28)24-22/h3-6,8-10,13,22H,7,11-12,14H2,1-2H3,(H,24,28).
What are the key properties of 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 392.52 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).