3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide

C21H20BrN3O2S2 — CID 35828025

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C21H20BrN3O2S2/c22-15-5-6-18-17(12-15)20(27)25(13-23-18)8-7-19(26)24-16-4-1-3-14(11-16)21-28-9-2-10-29-21/h1,3-6,11-13,21H,2,7-10H2,(H,24,26)
InChIKeyPWJXZQAGLHTYSY-UHFFFAOYSA-N
MW490.45 g/mol
LogP5.06
Rot. Bonds5

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide (PubChem CID 35828025) has the molecular formula C21H20BrN3O2S2 and a molecular weight of 490.45 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide
PubChem CID35828025
Molecular FormulaC21H20BrN3O2S2
Molecular Weight490.45 g/mol
Exact Mass489.02
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C21H20BrN3O2S2/c22-15-5-6-18-17(12-15)20(27)25(13-23-18)8-7-19(26)24-16-4-1-3-14(11-16)21-28-9-2-10-29-21/h1,3-6,11-13,21H,2,7-10H2,(H,24,26)
InChIKeyPWJXZQAGLHTYSY-UHFFFAOYSA-N
XLogP5.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(2-benzylphenyl)-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide (CID 35828025) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide is O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1cccc(C2SCCCS2)c1.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide?
The InChIKey is PWJXZQAGLHTYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S2/c22-15-5-6-18-17(12-15)20(27)25(13-23-18)8-7-19(26)24-16-4-1-3-14(11-16)21-28-9-2-10-29-21/h1,3-6,11-13,21H,2,7-10H2,(H,24,26).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide has a molecular weight of 490.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide is sourced from PubChem (CID 35828025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).