(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide

C21H20N4O2S — CID 9329785

IUPAC(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
SMILESCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O2S/c1-3-12-25-20(27)16-9-5-7-11-18(16)24-21(25)28-14(2)19(26)23-17-10-6-4-8-15(17)13-22/h4-11,14H,3,12H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyJFBSNMGMVLARCD-AWEZNQCLSA-N
MW392.48 g/mol
LogP3.80
Rot. Bonds6

About (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide

(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 9329785) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
PubChem CID9329785
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
SMILESCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O2S/c1-3-12-25-20(27)16-9-5-7-11-18(16)24-21(25)28-14(2)19(26)23-17-10-6-4-8-15(17)13-22/h4-11,14H,3,12H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyJFBSNMGMVLARCD-AWEZNQCLSA-N
XLogP3.80
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7713148
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 2529412
N-(2,3-dichlorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 16535583
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199
N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide
CID 8940921
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4882317
(2R)-N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25352035
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46618063
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46618069

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide (CID 9329785) is (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide is CCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is JFBSNMGMVLARCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-3-12-25-20(27)16-9-5-7-11-18(16)24-21(25)28-14(2)19(26)23-17-10-6-4-8-15(17)13-22/h4-11,14H,3,12H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 392.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 9329785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).