3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid

C17H13BrN2O3S — CID 43062134

IUPAC3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
SMILESO=C(O)CCn1c(/C=C/c2cc(Br)cs2)nc2ccccc2c1=O
InChIInChI=1S/C17H13BrN2O3S/c18-11-9-12(24-10-11)5-6-15-19-14-4-2-1-3-13(14)17(23)20(15)8-7-16(21)22/h1-6,9-10H,7-8H2,(H,21,22)/b6-5+
InChIKeyFNXYJDQKJYIUSI-AATRIKPKSA-N
MW405.27 g/mol
LogP3.87
Rot. Bonds5

About 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid

3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid (PubChem CID 43062134) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
PubChem CID43062134
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
SMILESO=C(O)CCn1c(/C=C/c2cc(Br)cs2)nc2ccccc2c1=O
InChIInChI=1S/C17H13BrN2O3S/c18-11-9-12(24-10-11)5-6-15-19-14-4-2-1-3-13(14)17(23)20(15)8-7-16(21)22/h1-6,9-10H,7-8H2,(H,21,22)/b6-5+
InChIKeyFNXYJDQKJYIUSI-AATRIKPKSA-N
XLogP3.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid (CID 43062134) is 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid is O=C(O)CCn1c(/C=C/c2cc(Br)cs2)nc2ccccc2c1=O.
What is the InChIKey of 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid?
The InChIKey is FNXYJDQKJYIUSI-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c18-11-9-12(24-10-11)5-6-15-19-14-4-2-1-3-13(14)17(23)20(15)8-7-16(21)22/h1-6,9-10H,7-8H2,(H,21,22)/b6-5+.
What are the key properties of 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid?
3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid has a molecular weight of 405.27 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid is sourced from PubChem (CID 43062134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).