3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one

C21H20N4O3S — CID 135470968

IUPAC3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O3S/c1-28-12-6-11-25-20(27)15-8-3-5-10-17(15)23-21(25)29-13-18-22-16-9-4-2-7-14(16)19(26)24-18/h2-5,7-10H,6,11-13H2,1H3,(H,22,24,26)
InChIKeyGGQUJTQNQGHDAC-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.96
Rot. Bonds7

About 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one

3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 135470968) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID135470968
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O3S/c1-28-12-6-11-25-20(27)15-8-3-5-10-17(15)23-21(25)29-13-18-22-16-9-4-2-7-14(16)19(26)24-18/h2-5,7-10H,6,11-13H2,1H3,(H,22,24,26)
InChIKeyGGQUJTQNQGHDAC-UHFFFAOYSA-N
XLogP2.96
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135992436
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 32514917
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 41059209
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936
3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 5199801
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55604306
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41059438

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one (CID 135470968) is 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one is COCCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is GGQUJTQNQGHDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-28-12-6-11-25-20(27)15-8-3-5-10-17(15)23-21(25)29-13-18-22-16-9-4-2-7-14(16)19(26)24-18/h2-5,7-10H,6,11-13H2,1H3,(H,22,24,26).
What are the key properties of 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 408.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 135470968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).