N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H18F2N4O2S — CID 4817191

IUPACN-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C1CC1
InChIInChI=1S/C22H18F2N4O2S/c1-22(12-25,13-6-7-13)27-19(29)11-31-21-26-17-5-3-2-4-15(17)20(30)28(21)18-9-8-14(23)10-16(18)24/h2-5,8-10,13H,6-7,11H2,1H3,(H,27,29)
InChIKeyQOQFLMWQLYIZEF-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.56
Rot. Bonds6

About N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4817191) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4817191
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C1CC1
InChIInChI=1S/C22H18F2N4O2S/c1-22(12-25,13-6-7-13)27-19(29)11-31-21-26-17-5-3-2-4-15(17)20(30)28(21)18-9-8-14(23)10-16(18)24/h2-5,8-10,13H,6-7,11H2,1H3,(H,27,29)
InChIKeyQOQFLMWQLYIZEF-UHFFFAOYSA-N
XLogP3.56
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-cyano-1-cyclopropylethyl)-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-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2080836
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7845550
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7449199
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181
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
2-(cyclohexylmethylsulfanyl)-3-(2,4-difluorophenyl)quinazolin-4-one
CID 7845486
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16532132
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 23935266
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 24573279

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4817191) is N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C1CC1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is QOQFLMWQLYIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-22(12-25,13-6-7-13)27-19(29)11-31-21-26-17-5-3-2-4-15(17)20(30)28(21)18-9-8-14(23)10-16(18)24/h2-5,8-10,13H,6-7,11H2,1H3,(H,27,29).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 440.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4817191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).