3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

C20H17BrFN3O2S — CID 24622431

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C20H17BrFN3O2S/c21-12-1-3-16-15(9-12)20(27)25(11-23-16)7-5-19(26)24-17-6-8-28-18-4-2-13(22)10-14(17)18/h1-4,9-11,17H,5-8H2,(H,24,26)
InChIKeyZXMVIAUEEUFDCP-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.04
Rot. Bonds4

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (PubChem CID 24622431) has the molecular formula C20H17BrFN3O2S and a molecular weight of 462.34 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
PubChem CID24622431
Molecular FormulaC20H17BrFN3O2S
Molecular Weight462.34 g/mol
Exact Mass461.02
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C20H17BrFN3O2S/c21-12-1-3-16-15(9-12)20(27)25(11-23-16)7-5-19(26)24-17-6-8-28-18-4-2-13(22)10-14(17)18/h1-4,9-11,17H,5-8H2,(H,24,26)
InChIKeyZXMVIAUEEUFDCP-UHFFFAOYSA-N
XLogP4.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (CID 24622431) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is O=C(CCn1cnc2ccc(Br)cc2c1=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The InChIKey is ZXMVIAUEEUFDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2S/c21-12-1-3-16-15(9-12)20(27)25(11-23-16)7-5-19(26)24-17-6-8-28-18-4-2-13(22)10-14(17)18/h1-4,9-11,17H,5-8H2,(H,24,26).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide has a molecular weight of 462.34 g/mol, XLogP of 4.04, 4 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-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is sourced from PubChem (CID 24622431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).