N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H20F2N4O2S — CID 2080836

IUPACN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C22H20F2N4O2S/c1-13(2)22(3,12-25)27-19(29)11-31-21-26-17-7-5-4-6-15(17)20(30)28(21)18-9-8-14(23)10-16(18)24/h4-10,13H,11H2,1-3H3,(H,27,29)/t22-/m0/s1
InChIKeyTYISPQCIVNMARB-QFIPXVFZSA-N
MW442.49 g/mol
LogP3.81
Rot. Bonds6

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2080836) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2080836
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C22H20F2N4O2S/c1-13(2)22(3,12-25)27-19(29)11-31-21-26-17-7-5-4-6-15(17)20(30)28(21)18-9-8-14(23)10-16(18)24/h4-10,13H,11H2,1-3H3,(H,27,29)/t22-/m0/s1
InChIKeyTYISPQCIVNMARB-QFIPXVFZSA-N
XLogP3.81
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4817191
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624633
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7875967
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2118898
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988466
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181
2-[7-chloro-3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 42984840
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 25343817
N-(4-chlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4680018
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2352794

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2080836) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is TYISPQCIVNMARB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-13(2)22(3,12-25)27-19(29)11-31-21-26-17-7-5-4-6-15(17)20(30)28(21)18-9-8-14(23)10-16(18)24/h4-10,13H,11H2,1-3H3,(H,27,29)/t22-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 442.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2080836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).