N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H17F6N3O3S — CID 5157462

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H17F6N3O3S/c1-37-18-8-6-17(7-9-18)34-22(36)19-4-2-3-5-20(19)33-23(34)38-13-21(35)32-16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h2-12H,13H2,1H3,(H,32,35)
InChIKeySUSXETRMMDIGJG-UHFFFAOYSA-N
MW553.48 g/mol
LogP6.16
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5157462) has the molecular formula C25H17F6N3O3S and a molecular weight of 553.48 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID5157462
Molecular FormulaC25H17F6N3O3S
Molecular Weight553.48 g/mol
Exact Mass553.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H17F6N3O3S/c1-37-18-8-6-17(7-9-18)34-22(36)19-4-2-3-5-20(19)33-23(34)38-13-21(35)32-16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h2-12H,13H2,1H3,(H,32,35)
InChIKeySUSXETRMMDIGJG-UHFFFAOYSA-N
XLogP6.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichlorophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1393055
N-(3,5-difluorophenyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 24570323
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1273470
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
N-carbamoyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7253259
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-naphthalen-2-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4666942
N-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538626
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 37283897
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 16538608

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5157462) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is SUSXETRMMDIGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O3S/c1-37-18-8-6-17(7-9-18)34-22(36)19-4-2-3-5-20(19)33-23(34)38-13-21(35)32-16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h2-12H,13H2,1H3,(H,32,35).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 553.48 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5157462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).