2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide

C21H21BrFN3O3S — CID 41179914

IUPAC2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide
SMILESCCN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O)c1ccc(F)cc1
InChIInChI=1S/C21H21BrFN3O3S/c1-3-25(16-7-5-15(23)6-8-16)19(28)12-30-21-24-18-9-4-14(22)10-17(18)20(29)26(21)11-13(2)27/h4-10,13,27H,3,11-12H2,1-2H3/t13-/m1/s1
InChIKeyUIRMIXVVAJJZFE-CYBMUJFWSA-N
MW494.39 g/mol
LogP3.82
Rot. Bonds7

About 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide

2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide (PubChem CID 41179914) has the molecular formula C21H21BrFN3O3S and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide
PubChem CID41179914
Molecular FormulaC21H21BrFN3O3S
Molecular Weight494.39 g/mol
Exact Mass493.05
IUPAC Name2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide
SMILESCCN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O)c1ccc(F)cc1
InChIInChI=1S/C21H21BrFN3O3S/c1-3-25(16-7-5-15(23)6-8-16)19(28)12-30-21-24-18-9-4-14(22)10-17(18)20(29)26(21)11-13(2)27/h4-10,13,27H,3,11-12H2,1-2H3/t13-/m1/s1
InChIKeyUIRMIXVVAJJZFE-CYBMUJFWSA-N
XLogP3.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
N-ethyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 46860836
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 18078897
6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 46806429
2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide
CID 177325801
N,N-diethyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432178
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713
ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1291119
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 55468566
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
CID 40930213
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 31720856

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide (CID 41179914) is 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide is CCN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O)c1ccc(F)cc1.
What is the InChIKey of 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide?
The InChIKey is UIRMIXVVAJJZFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21BrFN3O3S/c1-3-25(16-7-5-15(23)6-8-16)19(28)12-30-21-24-18-9-4-14(22)10-17(18)20(29)26(21)11-13(2)27/h4-10,13,27H,3,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide?
2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide has a molecular weight of 494.39 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 41179914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).