3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one

C22H24N4O3S — CID 2686041

IUPAC3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
SMILESCOC[C@H](C)n1c(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C22H24N4O3S/c1-15(14-29-2)26-20(27)16-8-3-4-9-17(16)24-22(26)30-13-7-12-25-19-11-6-5-10-18(19)23-21(25)28/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyVUQMUEQJLUZFOE-HNNXBMFYSA-N
MW424.53 g/mol
LogP3.43
Rot. Bonds8

About 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one

3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 2686041) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
PubChem CID2686041
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
SMILESCOC[C@H](C)n1c(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C22H24N4O3S/c1-15(14-29-2)26-20(27)16-8-3-4-9-17(16)24-22(26)30-13-7-12-25-19-11-6-5-10-18(19)23-21(25)28/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyVUQMUEQJLUZFOE-HNNXBMFYSA-N
XLogP3.43
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.43
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-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16505838
7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 16504946
3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5035185
7-chloro-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16511222
3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 16541537
2-[(4-chlorophenyl)methylsulfanyl]-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2521731
2-[(2-fluorophenyl)methylsulfanyl]-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 42964052
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
3-(1-methoxypropan-2-yl)-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 3941274
N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2521772
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2371958
3-(1-methoxypropan-2-yl)-1H-benzimidazol-2-one
CID 10442968

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one (CID 2686041) is 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one is COC[C@H](C)n1c(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc2c1=O.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is VUQMUEQJLUZFOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15(14-29-2)26-20(27)16-8-3-4-9-17(16)24-22(26)30-13-7-12-25-19-11-6-5-10-18(19)23-21(25)28/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,23,28)/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 424.53 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2686041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).