2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one

C22H17BrN2O2S2 — CID 2415419

IUPAC2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one
SMILESC[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O
InChIInChI=1S/C22H17BrN2O2S2/c1-14(15-7-3-2-4-8-15)25-21(27)16-9-5-6-10-17(16)24-22(25)28-13-18(26)19-11-12-20(23)29-19/h2-12,14H,13H2,1H3/t14-/m0/s1
InChIKeyLSFZCLWUWVHGJH-AWEZNQCLSA-N
MW485.43 g/mol
LogP5.80
Rot. Bonds6

About 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one

2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one (PubChem CID 2415419) has the molecular formula C22H17BrN2O2S2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one
PubChem CID2415419
Molecular FormulaC22H17BrN2O2S2
Molecular Weight485.43 g/mol
Exact Mass483.99
IUPAC Name2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one
SMILESC[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O
InChIInChI=1S/C22H17BrN2O2S2/c1-14(15-7-3-2-4-8-15)25-21(27)16-9-5-6-10-17(16)24-22(25)28-13-18(26)19-11-12-20(23)29-19/h2-12,14H,13H2,1H3/t14-/m0/s1
InChIKeyLSFZCLWUWVHGJH-AWEZNQCLSA-N
XLogP5.80
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one with MolForge

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Related Compounds

2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
3-benzyl-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4273860
N-butan-2-yl-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 18076375
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 8676237
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-[2-[5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]thiophen-2-yl]ethyl]acetamide
CID 27352073
2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7500822
N-benzyl-N-methyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 42001777
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate
CID 8010239
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 2624336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one (CID 2415419) is 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one is C[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one?
The InChIKey is LSFZCLWUWVHGJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17BrN2O2S2/c1-14(15-7-3-2-4-8-15)25-21(27)16-9-5-6-10-17(16)24-22(25)28-13-18(26)19-11-12-20(23)29-19/h2-12,14H,13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one?
2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one has a molecular weight of 485.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one is sourced from PubChem (CID 2415419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).