N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22FN3O4S — CID 46860855

IUPACN-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22FN3O4S/c1-32-21-12-11-18(13-22(21)33-2)27-23(30)15-34-25-28-20-6-4-3-5-19(20)24(31)29(25)14-16-7-9-17(26)10-8-16/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyWMWICWLZOGILGW-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.33
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 46860855) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID46860855
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22FN3O4S/c1-32-21-12-11-18(13-22(21)33-2)27-23(30)15-34-25-28-20-6-4-3-5-19(20)24(31)29(25)14-16-7-9-17(26)10-8-16/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyWMWICWLZOGILGW-UHFFFAOYSA-N
XLogP4.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351129
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 4793899
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16534790
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 51366882
N-[4-(difluoromethoxy)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2495677
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
2-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55862177
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 8979950

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 46860855) is N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is WMWICWLZOGILGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-32-21-12-11-18(13-22(21)33-2)27-23(30)15-34-25-28-20-6-4-3-5-19(20)24(31)29(25)14-16-7-9-17(26)10-8-16/h3-13H,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 479.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46860855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).