3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one

C21H22N6OS — CID 8809355

IUPAC3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCn1nnnc1CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H22N6OS/c1-3-13-26-19(23-24-25-26)14-29-21-22-18-12-8-7-11-17(18)20(28)27(21)15(2)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3/t15-/m0/s1
InChIKeyIPPLEQQQCYUAQQ-HNNXBMFYSA-N
MW406.52 g/mol
LogP3.69
Rot. Bonds7

About 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one

3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 8809355) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID8809355
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCn1nnnc1CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H22N6OS/c1-3-13-26-19(23-24-25-26)14-29-21-22-18-12-8-7-11-17(18)20(28)27(21)15(2)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3/t15-/m0/s1
InChIKeyIPPLEQQQCYUAQQ-HNNXBMFYSA-N
XLogP3.69
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-[(1R)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 8809356
3-propan-2-yl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 8807295
3-(2,4-difluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 9491393
N-butan-2-yl-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 18076375
2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500834
2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7500822
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 8951967
butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate
CID 8010239
N-benzyl-2-[4-oxo-3-[(1R)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118284
N-benzyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118283
N-benzyl-N-methyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 42001777

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 8809355) is 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one is CCCn1nnnc1CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1.
What is the InChIKey of 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is IPPLEQQQCYUAQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-3-13-26-19(23-24-25-26)14-29-21-22-18-12-8-7-11-17(18)20(28)27(21)15(2)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one?
3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 406.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 8809355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).