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

C22H21ClN2O2S — CID 110529090

IUPAC4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCN1C(=S)NC(c2ccccc2OCc2ccc(Cl)cc2)C2=C1CCCC2=O
InChIInChI=1S/C22H21ClN2O2S/c1-25-17-6-4-7-18(26)20(17)21(24-22(25)28)16-5-2-3-8-19(16)27-13-14-9-11-15(23)12-10-14/h2-3,5,8-12,21H,4,6-7,13H2,1H3,(H,24,28)
InChIKeyDRTSMUZCQASQNG-UHFFFAOYSA-N
MW412.94 g/mol
LogP4.79
Rot. Bonds4

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

4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110529090) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110529090
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCN1C(=S)NC(c2ccccc2OCc2ccc(Cl)cc2)C2=C1CCCC2=O
InChIInChI=1S/C22H21ClN2O2S/c1-25-17-6-4-7-18(26)20(17)21(24-22(25)28)16-5-2-3-8-19(16)27-13-14-9-11-15(23)12-10-14/h2-3,5,8-12,21H,4,6-7,13H2,1H3,(H,24,28)
InChIKeyDRTSMUZCQASQNG-UHFFFAOYSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(4-bromophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529212
1-methyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528949
4-(3-methoxy-2-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529051
1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528892
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528704
4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528003
4-(3-methoxy-2-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528153
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529624
4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529204
9-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126051363
4-(2-bromo-3,4-dimethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529074
3-[9-[2-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126080728

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110529090) is 4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CN1C(=S)NC(c2ccccc2OCc2ccc(Cl)cc2)C2=C1CCCC2=O.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is DRTSMUZCQASQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-25-17-6-4-7-18(26)20(17)21(24-22(25)28)16-5-2-3-8-19(16)27-13-14-9-11-15(23)12-10-14/h2-3,5,8-12,21H,4,6-7,13H2,1H3,(H,24,28).
What are the key properties of 4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 412.94 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110529090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).