2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide

C25H20FN3O5S — CID 51366882

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C25H20FN3O5S/c1-32-20-9-7-16(11-18(20)26)27-23(30)13-35-25-28-19-5-3-2-4-17(19)24(31)29(25)12-15-6-8-21-22(10-15)34-14-33-21/h2-11H,12-14H2,1H3,(H,27,30)
InChIKeyWLHGSHBNMFGGFY-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.05
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide (PubChem CID 51366882) has the molecular formula C25H20FN3O5S and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
PubChem CID51366882
Molecular FormulaC25H20FN3O5S
Molecular Weight493.52 g/mol
Exact Mass493.11
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C25H20FN3O5S/c1-32-20-9-7-16(11-18(20)26)27-23(30)13-35-25-28-19-5-3-2-4-17(19)24(31)29(25)12-15-6-8-21-22(10-15)34-14-33-21/h2-11H,12-14H2,1H3,(H,27,30)
InChIKeyWLHGSHBNMFGGFY-UHFFFAOYSA-N
XLogP4.05
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51366847
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 51366873
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425
N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575529
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351129
2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578976
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide (CID 51366882) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is WLHGSHBNMFGGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5S/c1-32-20-9-7-16(11-18(20)26)27-23(30)13-35-25-28-19-5-3-2-4-17(19)24(31)29(25)12-15-6-8-21-22(10-15)34-14-33-21/h2-11H,12-14H2,1H3,(H,27,30).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 493.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 51366882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).