2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide

C22H23Cl2N3O2S — CID 42736167

IUPAC2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl)C(=O)NC(C)C(C)C
InChIInChI=1S/C22H23Cl2N3O2S/c1-12(2)13(3)25-20(28)14(4)30-22-26-18-8-6-5-7-16(18)21(29)27(22)19-10-9-15(23)11-17(19)24/h5-14H,1-4H3,(H,25,28)
InChIKeyMIAYGPCPCVBOOI-UHFFFAOYSA-N
MW464.42 g/mol
LogP5.33
Rot. Bonds6

About 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide

2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide (PubChem CID 42736167) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide
PubChem CID42736167
Molecular FormulaC22H23Cl2N3O2S
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC Name2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl)C(=O)NC(C)C(C)C
InChIInChI=1S/C22H23Cl2N3O2S/c1-12(2)13(3)25-20(28)14(4)30-22-26-18-8-6-5-7-16(18)21(29)27(22)19-10-9-15(23)11-17(19)24/h5-14H,1-4H3,(H,25,28)
InChIKeyMIAYGPCPCVBOOI-UHFFFAOYSA-N
XLogP5.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090
(2R)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2615492
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 4817487
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2095646
(2S)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 8665827
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743281
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55416975
(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7418914
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55494302
(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
CID 41101622

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide (CID 42736167) is 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide is CC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl)C(=O)NC(C)C(C)C.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide?
The InChIKey is MIAYGPCPCVBOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c1-12(2)13(3)25-20(28)14(4)30-22-26-18-8-6-5-7-16(18)21(29)27(22)19-10-9-15(23)11-17(19)24/h5-14H,1-4H3,(H,25,28).
What are the key properties of 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide?
2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide has a molecular weight of 464.42 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide is sourced from PubChem (CID 42736167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).