(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide

C23H26N4O3S — CID 2638428

IUPAC(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C
InChIInChI=1S/C23H26N4O3S/c1-5-24-22(30)26-20(28)15(4)31-23-25-18-12-8-6-11-17(18)21(29)27(23)19-13-9-7-10-16(19)14(2)3/h6-15H,5H2,1-4H3,(H2,24,26,28,30)/t15-/m0/s1
InChIKeyAJUUCMLRNOQCOS-HNNXBMFYSA-N
MW438.55 g/mol
LogP3.84
Rot. Bonds6

About (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide

(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide (PubChem CID 2638428) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
PubChem CID2638428
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C
InChIInChI=1S/C23H26N4O3S/c1-5-24-22(30)26-20(28)15(4)31-23-25-18-12-8-6-11-17(18)21(29)27(23)19-13-9-7-10-16(19)14(2)3/h6-15H,5H2,1-4H3,(H2,24,26,28,30)/t15-/m0/s1
InChIKeyAJUUCMLRNOQCOS-HNNXBMFYSA-N
XLogP3.84
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638357
(2S)-N-carbamoyl-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 2638425
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 16532681
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 2639363
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
N-(4-acetamidophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 16533624
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2639801
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 4590966
(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2615391
(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638620
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide (CID 2638428) is (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide is CCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C.
What is the InChIKey of (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is AJUUCMLRNOQCOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-5-24-22(30)26-20(28)15(4)31-23-25-18-12-8-6-11-17(18)21(29)27(23)19-13-9-7-10-16(19)14(2)3/h6-15H,5H2,1-4H3,(H2,24,26,28,30)/t15-/m0/s1.
What are the key properties of (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 438.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2638428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).