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

C21H22FN3O2S — CID 8726996

IUPAC(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
SMILESCC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c1-4-13(2)25-20(27)17-10-5-6-11-18(17)24-21(25)28-14(3)19(26)23-16-9-7-8-15(22)12-16/h5-14H,4H2,1-3H3,(H,23,26)/t13-,14+/m1/s1
InChIKeyURUKJQVVVLHUSI-KGLIPLIRSA-N
MW399.49 g/mol
LogP4.63
Rot. Bonds6

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

(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide (PubChem CID 8726996) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
PubChem CID8726996
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
SMILESCC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c1-4-13(2)25-20(27)17-10-5-6-11-18(17)24-21(25)28-14(3)19(26)23-16-9-7-8-15(22)12-16/h5-14H,4H2,1-3H3,(H,23,26)/t13-,14+/m1/s1
InChIKeyURUKJQVVVLHUSI-KGLIPLIRSA-N
XLogP4.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 8727062
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
N-(3-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234714
(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
(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-(tert-butylcarbamoyl)propanamide
CID 8727316
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2639801
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8727328
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 8727091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide (CID 8726996) is (2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide is CC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide?
The InChIKey is URUKJQVVVLHUSI-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-4-13(2)25-20(27)17-10-5-6-11-18(17)24-21(25)28-14(3)19(26)23-16-9-7-8-15(22)12-16/h5-14H,4H2,1-3H3,(H,23,26)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide?
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide has a molecular weight of 399.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 8726996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).