(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide

C21H22N4O3S — CID 7418914

IUPAC(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C21H22N4O3S/c1-12-9-10-17(13(2)11-12)25-19(27)15-7-5-6-8-16(15)23-21(25)29-14(3)18(26)24-20(28)22-4/h5-11,14H,1-4H3,(H2,22,24,26,28)/t14-/m0/s1
InChIKeyZLGNKIPONSGARQ-AWEZNQCLSA-N
MW410.50 g/mol
LogP2.94
Rot. Bonds4

About (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide

(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 7418914) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID7418914
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C21H22N4O3S/c1-12-9-10-17(13(2)11-12)25-19(27)15-7-5-6-8-16(15)23-21(25)29-14(3)18(26)24-20(28)22-4/h5-11,14H,1-4H3,(H2,22,24,26,28)/t14-/m0/s1
InChIKeyZLGNKIPONSGARQ-AWEZNQCLSA-N
XLogP2.94
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7896158
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 43014227
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46629265
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570009
(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638357
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7253261
(2S)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 8983530
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
N-(2-methoxy-5-methylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55417263
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 4815367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (CID 7418914) is (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C.
What is the InChIKey of (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is ZLGNKIPONSGARQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12-9-10-17(13(2)11-12)25-19(27)15-7-5-6-8-16(15)23-21(25)29-14(3)18(26)24-20(28)22-4/h5-11,14H,1-4H3,(H2,22,24,26,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 410.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 7418914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).