4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

C21H19Cl2N3OS — CID 16874719

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c(n1Cc1cccnc1)CCCC2
InChIInChI=1S/C21H19Cl2N3OS/c22-17-8-7-14(10-18(17)23)13-28-20-16-5-1-2-6-19(16)26(21(27)25-20)12-15-4-3-9-24-11-15/h3-4,7-11H,1-2,5-6,12-13H2
InChIKeyWQODXWMJGORCBM-UHFFFAOYSA-N
MW432.38 g/mol
LogP5.16
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 16874719) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID16874719
Molecular FormulaC21H19Cl2N3OS
Molecular Weight432.38 g/mol
Exact Mass431.06
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c(n1Cc1cccnc1)CCCC2
InChIInChI=1S/C21H19Cl2N3OS/c22-17-8-7-14(10-18(17)23)13-28-20-16-5-1-2-6-19(16)26(21(27)25-20)12-15-4-3-9-24-11-15/h3-4,7-11H,1-2,5-6,12-13H2
InChIKeyWQODXWMJGORCBM-UHFFFAOYSA-N
XLogP5.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one with MolForge

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43995674
4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43995676
4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 16874721
4-[(3-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581447
1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518899
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518929
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41019116
2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 7192092
N-benzyl-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995588
N-(2-fluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677765
4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41019295
2-[[2-oxo-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41019181

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (CID 16874719) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is O=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c(n1Cc1cccnc1)CCCC2.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is WQODXWMJGORCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c22-17-8-7-14(10-18(17)23)13-28-20-16-5-1-2-6-19(16)26(21(27)25-20)12-15-4-3-9-24-11-15/h3-4,7-11H,1-2,5-6,12-13H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 432.38 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 16874719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).