(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C21H22N4O3S — CID 2638357

IUPAC(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C21H22N4O3S/c1-4-22-20(28)24-18(26)14(3)29-21-23-16-11-7-6-10-15(16)19(27)25(21)17-12-8-5-9-13(17)2/h5-12,14H,4H2,1-3H3,(H2,22,24,26,28)/t14-/m0/s1
InChIKeyOSEHGIIDXSDOET-AWEZNQCLSA-N
MW410.50 g/mol
LogP3.02
Rot. Bonds5

About (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2638357) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2638357
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C21H22N4O3S/c1-4-22-20(28)24-18(26)14(3)29-21-23-16-11-7-6-10-15(16)19(27)25(21)17-12-8-5-9-13(17)2/h5-12,14H,4H2,1-3H3,(H2,22,24,26,28)/t14-/m0/s1
InChIKeyOSEHGIIDXSDOET-AWEZNQCLSA-N
XLogP3.02
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 2638428
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 16532681
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570009
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
(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
(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-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42971161

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2638357) is (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1C.
What is the InChIKey of (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is OSEHGIIDXSDOET-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-22-20(28)24-18(26)14(3)29-21-23-16-11-7-6-10-15(16)19(27)25(21)17-12-8-5-9-13(17)2/h5-12,14H,4H2,1-3H3,(H2,22,24,26,28)/t14-/m0/s1.
What are the key properties of (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 410.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2638357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).