2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one

C23H20ClN3OS — CID 51365553

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
SMILESCN(C)c1ccc(-n2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H20ClN3OS/c1-26(2)18-10-12-19(13-11-18)27-22(28)20-8-3-4-9-21(20)25-23(27)29-15-16-6-5-7-17(24)14-16/h3-14H,15H2,1-2H3
InChIKeyMNEZCVYXQIZLKU-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.40
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one (PubChem CID 51365553) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
PubChem CID51365553
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
SMILESCN(C)c1ccc(-n2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H20ClN3OS/c1-26(2)18-10-12-19(13-11-18)27-22(28)20-8-3-4-9-21(20)25-23(27)29-15-16-6-5-7-17(24)14-16/h3-14H,15H2,1-2H3
InChIKeyMNEZCVYXQIZLKU-UHFFFAOYSA-N
XLogP5.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362252
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
CID 51365494
N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 27925046
N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23825834
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
4-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 26970971
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one (CID 51365553) is 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one is CN(C)c1ccc(-n2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one?
The InChIKey is MNEZCVYXQIZLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-26(2)18-10-12-19(13-11-18)27-22(28)20-8-3-4-9-21(20)25-23(27)29-15-16-6-5-7-17(24)14-16/h3-14H,15H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one has a molecular weight of 421.95 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one is sourced from PubChem (CID 51365553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).