butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate

C22H24N2O3S — CID 8010239

IUPACbutyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate
SMILESCCCCOC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-3-4-14-27-20(25)15-28-22-23-19-13-9-8-12-18(19)21(26)24(22)16(2)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3/t16-/m0/s1
InChIKeyRBCDISIXPUFJCP-INIZCTEOSA-N
MW396.51 g/mol
LogP4.44
Rot. Bonds8

About butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate

butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate (PubChem CID 8010239) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate
PubChem CID8010239
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Namebutyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate
SMILESCCCCOC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-3-4-14-27-20(25)15-28-22-23-19-13-9-8-12-18(19)21(26)24(22)16(2)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3/t16-/m0/s1
InChIKeyRBCDISIXPUFJCP-INIZCTEOSA-N
XLogP4.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate with MolForge

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Related Compounds

2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7500822
N-butan-2-yl-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 18076375
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
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 8676237
2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 2415419
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 16543652
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 42888794
2-ethoxyethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate
CID 14947183
N-(5-chloro-2-pyridinyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 24604103

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate?
The IUPAC name of butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate (CID 8010239) is butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate?
The canonical SMILES for butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate is CCCCOC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1.
What is the InChIKey of butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate?
The InChIKey is RBCDISIXPUFJCP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-4-14-27-20(25)15-28-22-23-19-13-9-8-12-18(19)21(26)24(22)16(2)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate?
butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate has a molecular weight of 396.51 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 8010239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).