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

C21H20ClN3OS — CID 40518929

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(Cl)cc2)c2c(n1Cc1ccncc1)CCCC2
InChIInChI=1S/C21H20ClN3OS/c22-17-7-5-16(6-8-17)14-27-20-18-3-1-2-4-19(18)25(21(26)24-20)13-15-9-11-23-12-10-15/h5-12H,1-4,13-14H2
InChIKeyQZKQAGVKILICBV-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.51
Rot. Bonds5

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

4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 40518929) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID40518929
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(Cl)cc2)c2c(n1Cc1ccncc1)CCCC2
InChIInChI=1S/C21H20ClN3OS/c22-17-7-5-16(6-8-17)14-27-20-18-3-1-2-4-19(18)25(21(26)24-20)13-15-9-11-23-12-10-15/h5-12H,1-4,13-14H2
InChIKeyQZKQAGVKILICBV-UHFFFAOYSA-N
XLogP4.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581447
4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41019295
4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 16874719
4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 16874721
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7192093
4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581405
4-benzylsulfanyl-1-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897302
N-(3-methylphenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 40518752
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677870
N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41019128
1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518899

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (CID 40518929) is 4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is O=c1nc(SCc2ccc(Cl)cc2)c2c(n1Cc1ccncc1)CCCC2.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is QZKQAGVKILICBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c22-17-7-5-16(6-8-17)14-27-20-18-3-1-2-4-19(18)25(21(26)24-20)13-15-9-11-23-12-10-15/h5-12H,1-4,13-14H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 397.93 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 40518929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).