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

C21H20N4O2S — CID 135766759

IUPAC3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCC[C@H](C)n1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O2S/c1-3-13(2)25-20(27)15-9-5-7-11-17(15)23-21(25)28-12-18-22-16-10-6-4-8-14(16)19(26)24-18/h4-11,13H,3,12H2,1-2H3,(H,22,24,26)/t13-/m0/s1
InChIKeyFVGIDBJSSLDLLG-ZDUSSCGKSA-N
MW392.48 g/mol
LogP3.90
Rot. Bonds5

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

3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 135766759) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID135766759
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCC[C@H](C)n1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O2S/c1-3-13(2)25-20(27)15-9-5-7-11-17(15)23-21(25)28-12-18-22-16-10-6-4-8-14(16)19(26)24-18/h4-11,13H,3,12H2,1-2H3,(H,22,24,26)/t13-/m0/s1
InChIKeyFVGIDBJSSLDLLG-ZDUSSCGKSA-N
XLogP3.90
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42941116
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
CID 7428168
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3620625

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one (CID 135766759) is 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one is CC[C@H](C)n1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is FVGIDBJSSLDLLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-3-13(2)25-20(27)15-9-5-7-11-17(15)23-21(25)28-12-18-22-16-10-6-4-8-14(16)19(26)24-18/h4-11,13H,3,12H2,1-2H3,(H,22,24,26)/t13-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 392.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 135766759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).