3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C20H21N3O4S — CID 17447474

IUPAC3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(Cn2c(SCCC(N)=O)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-26-16-8-7-13(11-17(16)27-2)12-23-19(25)14-5-3-4-6-15(14)22-20(23)28-10-9-18(21)24/h3-8,11H,9-10,12H2,1-2H3,(H2,21,24)
InChIKeyCJZZVVJDBJHORC-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.43
Rot. Bonds8

About 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 17447474) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID17447474
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(Cn2c(SCCC(N)=O)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-26-16-8-7-13(11-17(16)27-2)12-23-19(25)14-5-3-4-6-15(14)22-20(23)28-10-9-18(21)24/h3-8,11H,9-10,12H2,1-2H3,(H2,21,24)
InChIKeyCJZZVVJDBJHORC-UHFFFAOYSA-N
XLogP2.43
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31803050
2-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55862177
3-[(3,4-dimethoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 55504943
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351129
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
2-(2-ethoxyethylsulfanyl)-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 8634246
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 17447474) is 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is COc1ccc(Cn2c(SCCC(N)=O)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is CJZZVVJDBJHORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-16-8-7-13(11-17(16)27-2)12-23-19(25)14-5-3-4-6-15(14)22-20(23)28-10-9-18(21)24/h3-8,11H,9-10,12H2,1-2H3,(H2,21,24).
What are the key properties of 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 399.47 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 17447474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).