[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C17H13BrN2O4 — CID 135560630

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Br)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13BrN2O4/c1-10(23-15(21)9-7-11-6-8-14(18)24-11)16-19-13-5-3-2-4-12(13)17(22)20-16/h2-10H,1H3,(H,19,20,22)/b9-7+/t10-/m0/s1
InChIKeyPZEIUDLJNTVWEV-PCYYEKQGSA-N
MW389.21 g/mol
LogP3.60
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 135560630) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID135560630
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Br)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13BrN2O4/c1-10(23-15(21)9-7-11-6-8-14(18)24-11)16-19-13-5-3-2-4-12(13)17(22)20-16/h2-10H,1H3,(H,19,20,22)/b9-7+/t10-/m0/s1
InChIKeyPZEIUDLJNTVWEV-PCYYEKQGSA-N
XLogP3.60
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 135816779
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 135720123
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 135784485
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 135797192
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135582956
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 135782817
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chloro-4-methylphenyl)prop-2-enoate
CID 135744631
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate
CID 136680676
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 135617933
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868816
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 135849321
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 135560630) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(Br)o1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is PZEIUDLJNTVWEV-PCYYEKQGSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-10(23-15(21)9-7-11-6-8-14(18)24-11)16-19-13-5-3-2-4-12(13)17(22)20-16/h2-10H,1H3,(H,19,20,22)/b9-7+/t10-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 389.21 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 135560630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).