N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H16ClF4N3O2S — CID 2409632

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H16ClF4N3O2S/c25-15-7-10-20(18(11-15)24(27,28)29)30-21(33)13-35-23-31-19-4-2-1-3-17(19)22(34)32(23)12-14-5-8-16(26)9-6-14/h1-11H,12-13H2,(H,30,33)
InChIKeyUTOCLXNFFXPMFO-UHFFFAOYSA-N
MW521.92 g/mol
LogP5.99
Rot. Bonds6

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2409632) has the molecular formula C24H16ClF4N3O2S and a molecular weight of 521.92 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2409632
Molecular FormulaC24H16ClF4N3O2S
Molecular Weight521.92 g/mol
Exact Mass521.06
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H16ClF4N3O2S/c25-15-7-10-20(18(11-15)24(27,28)29)30-21(33)13-35-23-31-19-4-2-1-3-17(19)22(34)32(23)12-14-5-8-16(26)9-6-14/h1-11H,12-13H2,(H,30,33)
InChIKeyUTOCLXNFFXPMFO-UHFFFAOYSA-N
XLogP5.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.92
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46860880
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860877
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925233
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20879157
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2409632) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is UTOCLXNFFXPMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N3O2S/c25-15-7-10-20(18(11-15)24(27,28)29)30-21(33)13-35-23-31-19-4-2-1-3-17(19)22(34)32(23)12-14-5-8-16(26)9-6-14/h1-11H,12-13H2,(H,30,33).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 521.92 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2409632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).