N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H17ClFN3O2S — CID 2618941

IUPACN-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H17ClFN3O2S/c24-16-4-3-5-18(12-16)26-21(29)14-31-23-27-20-7-2-1-6-19(20)22(30)28(23)13-15-8-10-17(25)11-9-15/h1-12H,13-14H2,(H,26,29)
InChIKeySHRMBURIOOKPCI-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.97
Rot. Bonds6

About N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2618941) has the molecular formula C23H17ClFN3O2S and a molecular weight of 453.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2618941
Molecular FormulaC23H17ClFN3O2S
Molecular Weight453.93 g/mol
Exact Mass453.07
IUPAC NameN-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H17ClFN3O2S/c24-16-4-3-5-18(12-16)26-21(29)14-31-23-27-20-7-2-1-6-19(20)22(30)28(23)13-15-8-10-17(25)11-9-15/h1-12H,13-14H2,(H,26,29)
InChIKeySHRMBURIOOKPCI-UHFFFAOYSA-N
XLogP4.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925198
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2409632
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925274
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045
N-[4-(difluoromethoxy)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2495677
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46860880
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860877
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 55318349
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2618941) is N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is SHRMBURIOOKPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O2S/c24-16-4-3-5-18(12-16)26-21(29)14-31-23-27-20-7-2-1-6-19(20)22(30)28(23)13-15-8-10-17(25)11-9-15/h1-12H,13-14H2,(H,26,29).
What are the key properties of N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 453.93 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2618941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).