3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide

C25H21N3O4S — CID 167823788

IUPAC3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc2c(cc1Sc1ccccc1)OCCO2
InChIInChI=1S/C25H21N3O4S/c29-24(11-10-23-26-18-9-5-4-8-17(18)25(30)28-23)27-19-14-20-21(32-13-12-31-20)15-22(19)33-16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,27,29)(H,26,28,30)
InChIKeyLGYZMKSDOUAGTO-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.42
Rot. Bonds6

About 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide

3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide (PubChem CID 167823788) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide.

Molecular Properties

Compound Name3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
PubChem CID167823788
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc2c(cc1Sc1ccccc1)OCCO2
InChIInChI=1S/C25H21N3O4S/c29-24(11-10-23-26-18-9-5-4-8-17(18)25(30)28-23)27-19-14-20-21(32-13-12-31-20)15-22(19)33-16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,27,29)(H,26,28,30)
InChIKeyLGYZMKSDOUAGTO-UHFFFAOYSA-N
XLogP4.42
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137276068
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135582650
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
CID 135616497
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137278194
N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711278
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135739396
3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 137278290
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135767542
N-(4-anilinophenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258775
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264
N-(1H-benzimidazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135830175
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide?
The IUPAC name of 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide (CID 167823788) is 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide.
What is the SMILES notation for 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide?
The canonical SMILES for 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc2c(cc1Sc1ccccc1)OCCO2.
What is the InChIKey of 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide?
The InChIKey is LGYZMKSDOUAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-24(11-10-23-26-18-9-5-4-8-17(18)25(30)28-23)27-19-14-20-21(32-13-12-31-20)15-22(19)33-16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,27,29)(H,26,28,30).
What are the key properties of 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide?
3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide has a molecular weight of 459.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide is sourced from PubChem (CID 167823788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).