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

C20H19FN4O3S — CID 2638342

IUPAC(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3S/c1-3-22-19(28)24-17(26)12(2)29-20-23-16-7-5-4-6-15(16)18(27)25(20)14-10-8-13(21)9-11-14/h4-12H,3H2,1-2H3,(H2,22,24,26,28)/t12-/m0/s1
InChIKeyHVLOQCYMPBXTCQ-LBPRGKRZSA-N
MW414.46 g/mol
LogP2.85
Rot. Bonds5

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

(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2638342) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2638342
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3S/c1-3-22-19(28)24-17(26)12(2)29-20-23-16-7-5-4-6-15(16)18(27)25(20)14-10-8-13(21)9-11-14/h4-12H,3H2,1-2H3,(H2,22,24,26,28)/t12-/m0/s1
InChIKeyHVLOQCYMPBXTCQ-LBPRGKRZSA-N
XLogP2.85
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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)-N-(ethylcarbamoyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2639630
(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638357
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 2639363
(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 2638428
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2639801
N-(ethylcarbamoyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 4814960
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 16532681
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7253261
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112779482

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2638342) is (2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of (2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is HVLOQCYMPBXTCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-3-22-19(28)24-17(26)12(2)29-20-23-16-7-5-4-6-15(16)18(27)25(20)14-10-8-13(21)9-11-14/h4-12H,3H2,1-2H3,(H2,22,24,26,28)/t12-/m0/s1.
What are the key properties of (2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 414.46 g/mol, XLogP of 2.85, 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-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2638342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).