2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide

C21H22ClN3O2S — CID 16722887

IUPAC2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide
SMILESCCC(C(=O)Nn1c(SC(C)C)nc2ccccc2c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-4-16(14-9-11-15(22)12-10-14)19(26)24-25-20(27)17-7-5-6-8-18(17)23-21(25)28-13(2)3/h5-13,16H,4H2,1-3H3,(H,24,26)
InChIKeyYENKQCUEYRPDSN-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.81
Rot. Bonds6

About 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide

2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide (PubChem CID 16722887) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide
PubChem CID16722887
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide
SMILESCCC(C(=O)Nn1c(SC(C)C)nc2ccccc2c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-4-16(14-9-11-15(22)12-10-14)19(26)24-25-20(27)17-7-5-6-8-18(17)23-21(25)28-13(2)3/h5-13,16H,4H2,1-3H3,(H,24,26)
InChIKeyYENKQCUEYRPDSN-UHFFFAOYSA-N
XLogP4.81
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethyl-4-oxoquinazolin-3-yl)-2-phenylbutanamide
CID 12994903
2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide
CID 16723037
3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2624377
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide
CID 2797243
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5009022
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7227448
2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42984387
(2S)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylpropanamide
CID 8981728
N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112776358
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 4590966
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 8734793

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide (CID 16722887) is 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide is CCC(C(=O)Nn1c(SC(C)C)nc2ccccc2c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide?
The InChIKey is YENKQCUEYRPDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-4-16(14-9-11-15(22)12-10-14)19(26)24-25-20(27)17-7-5-6-8-18(17)23-21(25)28-13(2)3/h5-13,16H,4H2,1-3H3,(H,24,26).
What are the key properties of 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide?
2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide has a molecular weight of 415.95 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide is sourced from PubChem (CID 16722887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).