(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide

C22H25N3O2S — CID 2529276

IUPAC(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
SMILESCC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O2S/c1-5-15(3)25-21(27)18-8-6-7-9-19(18)24-22(25)28-16(4)20(26)23-17-12-10-14(2)11-13-17/h6-13,15-16H,5H2,1-4H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyABTAYXMYLMXJMJ-JKSUJKDBSA-N
MW395.53 g/mol
LogP4.80
Rot. Bonds6

About (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide

(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide (PubChem CID 2529276) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
PubChem CID2529276
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
SMILESCC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O2S/c1-5-15(3)25-21(27)18-8-6-7-9-19(18)24-22(25)28-16(4)20(26)23-17-12-10-14(2)11-13-17/h6-13,15-16H,5H2,1-4H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyABTAYXMYLMXJMJ-JKSUJKDBSA-N
XLogP4.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 8726960
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8726917
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 8726996
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8727025
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8849031
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 30238346
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 4815367
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 2529412
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8727328
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2639801

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide (CID 2529276) is (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide is CC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nc2ccccc2c1=O.
What is the InChIKey of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The InChIKey is ABTAYXMYLMXJMJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-5-15(3)25-21(27)18-8-6-7-9-19(18)24-22(25)28-16(4)20(26)23-17-12-10-14(2)11-13-17/h6-13,15-16H,5H2,1-4H3,(H,23,26)/t15-,16+/m0/s1.
What are the key properties of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 2529276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).