2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide

C21H22FN3O2S — CID 16542453

IUPAC2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCCC(C)n1c(SCC(=O)Nc2ccc(C)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c1-4-14(3)25-20(27)15-7-5-6-8-17(15)24-21(25)28-12-19(26)23-18-10-9-13(2)11-16(18)22/h5-11,14H,4,12H2,1-3H3,(H,23,26)
InChIKeyWXRMEQLFWNYPRA-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.55
Rot. Bonds6

About 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide

2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide (PubChem CID 16542453) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
PubChem CID16542453
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCCC(C)n1c(SCC(=O)Nc2ccc(C)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c1-4-14(3)25-20(27)15-7-5-6-8-17(15)24-21(25)28-12-19(26)23-18-10-9-13(2)11-16(18)22/h5-11,14H,4,12H2,1-3H3,(H,23,26)
InChIKeyWXRMEQLFWNYPRA-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide with MolForge

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Related Compounds

2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 5217741
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 8980245
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 2529480
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16538288
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 2624480
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 23735409
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 16562361
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7428484

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide (CID 16542453) is 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide is CCC(C)n1c(SCC(=O)Nc2ccc(C)cc2F)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide?
The InChIKey is WXRMEQLFWNYPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-4-14(3)25-20(27)15-7-5-6-8-17(15)24-21(25)28-12-19(26)23-18-10-9-13(2)11-16(18)22/h5-11,14H,4,12H2,1-3H3,(H,23,26).
What are the key properties of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide?
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide has a molecular weight of 399.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 16542453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).