(2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide

C22H21F2N3O3S — CID 142847410

IUPAC(2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide
SMILESCC[C@@H](C(=O)NC(C)C(=O)CF)n1cnc2ccc(Sc3cccc(F)c3)cc2c1=O
InChIInChI=1S/C22H21F2N3O3S/c1-3-19(21(29)26-13(2)20(28)11-23)27-12-25-18-8-7-16(10-17(18)22(27)30)31-15-6-4-5-14(24)9-15/h4-10,12-13,19H,3,11H2,1-2H3,(H,26,29)/t13?,19-/m0/s1
InChIKeyYFQIEWVIGZPQKJ-YFKXAPIDSA-N
MW445.49 g/mol
LogP3.68
Rot. Bonds8

About (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide

(2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide (PubChem CID 142847410) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide
PubChem CID142847410
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name(2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide
SMILESCC[C@@H](C(=O)NC(C)C(=O)CF)n1cnc2ccc(Sc3cccc(F)c3)cc2c1=O
InChIInChI=1S/C22H21F2N3O3S/c1-3-19(21(29)26-13(2)20(28)11-23)27-12-25-18-8-7-16(10-17(18)22(27)30)31-15-6-4-5-14(24)9-15/h4-10,12-13,19H,3,11H2,1-2H3,(H,26,29)/t13?,19-/m0/s1
InChIKeyYFQIEWVIGZPQKJ-YFKXAPIDSA-N
XLogP3.68
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide?
The IUPAC name of (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide (CID 142847410) is (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide.
What is the SMILES notation for (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide?
The canonical SMILES for (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide is CC[C@@H](C(=O)NC(C)C(=O)CF)n1cnc2ccc(Sc3cccc(F)c3)cc2c1=O.
What is the InChIKey of (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide?
The InChIKey is YFQIEWVIGZPQKJ-YFKXAPIDSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-3-19(21(29)26-13(2)20(28)11-23)27-12-25-18-8-7-16(10-17(18)22(27)30)31-15-6-4-5-14(24)9-15/h4-10,12-13,19H,3,11H2,1-2H3,(H,26,29)/t13?,19-/m0/s1.
What are the key properties of (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide?
(2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide has a molecular weight of 445.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluoro-3-oxobutan-2-yl)-2-[6-(3-fluorophenyl)sulfanyl-4-oxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 142847410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).