3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide

C21H16BrN3O2S — CID 31150939

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1-c1cccs1
InChIInChI=1S/C21H16BrN3O2S/c22-14-7-8-17-16(12-14)21(27)25(13-23-17)10-9-20(26)24-18-5-2-1-4-15(18)19-6-3-11-28-19/h1-8,11-13H,9-10H2,(H,24,26)
InChIKeyVRCJZANRSXWPFB-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.92
Rot. Bonds5

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide (PubChem CID 31150939) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide
PubChem CID31150939
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1-c1cccs1
InChIInChI=1S/C21H16BrN3O2S/c22-14-7-8-17-16(12-14)21(27)25(13-23-17)10-9-20(26)24-18-5-2-1-4-15(18)19-6-3-11-28-19/h1-8,11-13H,9-10H2,(H,24,26)
InChIKeyVRCJZANRSXWPFB-UHFFFAOYSA-N
XLogP4.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide (CID 31150939) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide is O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1-c1cccs1.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide?
The InChIKey is VRCJZANRSXWPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c22-14-7-8-17-16(12-14)21(27)25(13-23-17)10-9-20(26)24-18-5-2-1-4-15(18)19-6-3-11-28-19/h1-8,11-13H,9-10H2,(H,24,26).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide has a molecular weight of 454.35 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide is sourced from PubChem (CID 31150939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).