N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22FN3O4S — CID 33111857

IUPACN-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)c1
InChIInChI=1S/C25H22FN3O4S/c1-15-8-9-16(12-19(15)26)29-24(31)18-6-4-5-7-20(18)28-25(29)34-14-23(30)27-21-13-17(32-2)10-11-22(21)33-3/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyHVTGJCMVWYDZRZ-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.58
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 33111857) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID33111857
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)c1
InChIInChI=1S/C25H22FN3O4S/c1-15-8-9-16(12-19(15)26)29-24(31)18-6-4-5-7-20(18)28-25(29)34-14-23(30)27-21-13-17(32-2)10-11-22(21)33-3/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyHVTGJCMVWYDZRZ-UHFFFAOYSA-N
XLogP4.58
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41485463
N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 37283897
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1383033
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396
N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide
CID 4186213
N-(3-chloro-4-fluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538606
N-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538626
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 17463835
3-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589752
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 23735409

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 33111857) is N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is HVTGJCMVWYDZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-15-8-9-16(12-19(15)26)29-24(31)18-6-4-5-7-20(18)28-25(29)34-14-23(30)27-21-13-17(32-2)10-11-22(21)33-3/h4-13H,14H2,1-3H3,(H,27,30).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 479.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 33111857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).