N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22FN3O3S — CID 37283897

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3ccc(C)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22FN3O3S/c1-16-7-8-17(13-21(16)26)14-27-23(30)15-33-25-28-22-6-4-3-5-20(22)24(31)29(25)18-9-11-19(32-2)12-10-18/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyIFYPQVXIAJFOLG-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.25
Rot. Bonds7

About N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 37283897) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID37283897
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3ccc(C)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22FN3O3S/c1-16-7-8-17(13-21(16)26)14-27-23(30)15-33-25-28-22-6-4-3-5-20(22)24(31)29(25)18-9-11-19(32-2)12-10-18/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyIFYPQVXIAJFOLG-UHFFFAOYSA-N
XLogP4.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 55465106
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33111857
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2352794
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 41242161
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532474
N-carbamoyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7253259
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42310783
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 41408653

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 37283897) is N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)NCc3ccc(C)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is IFYPQVXIAJFOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-16-7-8-17(13-21(16)26)14-27-23(30)15-33-25-28-22-6-4-3-5-20(22)24(31)29(25)18-9-11-19(32-2)12-10-18/h3-13H,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 463.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 37283897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).