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

C22H17BrFN3O2S — CID 55892188

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)N(Cc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O2S/c23-15-3-8-20-19(12-15)22(29)26(14-25-20)10-9-21(28)27(13-18-2-1-11-30-18)17-6-4-16(24)5-7-17/h1-8,11-12,14H,9-10,13H2
InChIKeyGPVFJKCMIOXDAK-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.98
Rot. Bonds6

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

3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 55892188) has the molecular formula C22H17BrFN3O2S and a molecular weight of 486.37 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID55892188
Molecular FormulaC22H17BrFN3O2S
Molecular Weight486.37 g/mol
Exact Mass485.02
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)N(Cc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O2S/c23-15-3-8-20-19(12-15)22(29)26(14-25-20)10-9-21(28)27(13-18-2-1-11-30-18)17-6-4-16(24)5-7-17/h1-8,11-12,14H,9-10,13H2
InChIKeyGPVFJKCMIOXDAK-UHFFFAOYSA-N
XLogP4.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-bromo-4-oxoquinazolin-3-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 24621684
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CID 7886622
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methoxy-N-methylpropanamide
CID 51331711
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
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methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate
CID 36627249
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-pentan-3-ylpropanamide
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3-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-fluorophenyl)propanamide
CID 34745509
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide
CID 31150939
(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55517319
3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopentyl-N-ethylpropanamide
CID 134061062
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 43045414
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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide (CID 55892188) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide is O=C(CCn1cnc2ccc(Br)cc2c1=O)N(Cc1cccs1)c1ccc(F)cc1.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is GPVFJKCMIOXDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O2S/c23-15-3-8-20-19(12-15)22(29)26(14-25-20)10-9-21(28)27(13-18-2-1-11-30-18)17-6-4-16(24)5-7-17/h1-8,11-12,14H,9-10,13H2.
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 486.37 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 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-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 55892188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).