2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C20H18F3N3O2S — CID 112779482

IUPAC2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NCC(F)(F)F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-12-7-9-14(10-8-12)26-18(28)15-5-3-4-6-16(15)25-19(26)29-13(2)17(27)24-11-20(21,22)23/h3-10,13H,11H2,1-2H3,(H,24,27)
InChIKeyLAQKGZRFCINCIP-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.85
Rot. Bonds5

About 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 112779482) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID112779482
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NCC(F)(F)F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-12-7-9-14(10-8-12)26-18(28)15-5-3-4-6-16(15)25-19(26)29-13(2)17(27)24-11-20(21,22)23/h3-10,13H,11H2,1-2H3,(H,24,27)
InChIKeyLAQKGZRFCINCIP-UHFFFAOYSA-N
XLogP3.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 37148615
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112780256
N-(2,4-difluorophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014223
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610477
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16503913
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
N-(2,5-dimethylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743285
N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532258
N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112779487

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 112779482) is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is Cc1ccc(-n2c(SC(C)C(=O)NCC(F)(F)F)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is LAQKGZRFCINCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-12-7-9-14(10-8-12)26-18(28)15-5-3-4-6-16(15)25-19(26)29-13(2)17(27)24-11-20(21,22)23/h3-10,13H,11H2,1-2H3,(H,24,27).
What are the key properties of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 421.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 112779482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).