(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide

C21H21F2N3O2S — CID 8727062

IUPAC(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide
SMILESCC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)nc2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O2S/c1-4-12(2)26-20(28)15-7-5-6-8-17(15)25-21(26)29-13(3)19(27)24-18-11-14(22)9-10-16(18)23/h5-13H,4H2,1-3H3,(H,24,27)/t12-,13-/m0/s1
InChIKeyZUALZZRHTRJDME-STQMWFEESA-N
MW417.48 g/mol
LogP4.76
Rot. Bonds6

About (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide

(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide (PubChem CID 8727062) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide
PubChem CID8727062
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide
SMILESCC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)nc2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O2S/c1-4-12(2)26-20(28)15-7-5-6-8-17(15)25-21(26)29-13(3)19(27)24-18-11-14(22)9-10-16(18)23/h5-13H,4H2,1-3H3,(H,24,27)/t12-,13-/m0/s1
InChIKeyZUALZZRHTRJDME-STQMWFEESA-N
XLogP4.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 8726996
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46618069
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8726917
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 8727091
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 8727103
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 30238346
(2R)-N-(2-fluorophenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427759
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 2529412
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8727025
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 4815367
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
CID 8727316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide?
The IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide (CID 8727062) is (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide is CC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide?
The InChIKey is ZUALZZRHTRJDME-STQMWFEESA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-4-12(2)26-20(28)15-7-5-6-8-17(15)25-21(26)29-13(3)19(27)24-18-11-14(22)9-10-16(18)23/h5-13H,4H2,1-3H3,(H,24,27)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide?
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide has a molecular weight of 417.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide is sourced from PubChem (CID 8727062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).