2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide

C25H24BrN3O2S — CID 44639428

IUPAC2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide
SMILESCCc1cccc(CC)c1NC(=O)C(C)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C25H24BrN3O2S/c1-4-16-7-6-8-17(5-2)22(16)28-23(30)15(3)29-14-27-24-21(25(29)31)20(13-32-24)18-9-11-19(26)12-10-18/h6-15H,4-5H2,1-3H3,(H,28,30)
InChIKeyWNLGPEIYQOQNHH-UHFFFAOYSA-N
MW510.46 g/mol
LogP6.21
Rot. Bonds6

About 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide

2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide (PubChem CID 44639428) has the molecular formula C25H24BrN3O2S and a molecular weight of 510.46 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide
PubChem CID44639428
Molecular FormulaC25H24BrN3O2S
Molecular Weight510.46 g/mol
Exact Mass509.08
IUPAC Name2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide
SMILESCCc1cccc(CC)c1NC(=O)C(C)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C25H24BrN3O2S/c1-4-16-7-6-8-17(5-2)22(16)28-23(30)15(3)29-14-27-24-21(25(29)31)20(13-32-24)18-9-11-19(26)12-10-18/h6-15H,4-5H2,1-3H3,(H,28,30)
InChIKeyWNLGPEIYQOQNHH-UHFFFAOYSA-N
XLogP6.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639432
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide
CID 40840671
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 1191475
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylpropanamide
CID 4070073
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6973349
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
N-(2,5-dimethylphenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44638132
(2R)-N-(2,3-dimethylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7710373
N-(2,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639198
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,5-dichlorophenyl)propanamide
CID 44639316
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide?
The IUPAC name of 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide (CID 44639428) is 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide is CCc1cccc(CC)c1NC(=O)C(C)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide?
The InChIKey is WNLGPEIYQOQNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2S/c1-4-16-7-6-8-17(5-2)22(16)28-23(30)15(3)29-14-27-24-21(25(29)31)20(13-32-24)18-9-11-19(26)12-10-18/h6-15H,4-5H2,1-3H3,(H,28,30).
What are the key properties of 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide?
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide has a molecular weight of 510.46 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide is sourced from PubChem (CID 44639428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).