3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one

C21H14BrN3OS — CID 3562658

IUPAC3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1N=CC(Br)=Cc1ccccc1
InChIInChI=1S/C21H14BrN3OS/c22-17(11-15-7-3-1-4-8-15)12-24-25-14-23-20-19(21(25)26)18(13-27-20)16-9-5-2-6-10-16/h1-14H
InChIKeyIKSKHQSYTSVFNT-UHFFFAOYSA-N
MW436.33 g/mol
LogP5.39
Rot. Bonds4

About 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3562658) has the molecular formula C21H14BrN3OS and a molecular weight of 436.33 g/mol. Its IUPAC name is 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID3562658
Molecular FormulaC21H14BrN3OS
Molecular Weight436.33 g/mol
Exact Mass435.00
IUPAC Name3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1N=CC(Br)=Cc1ccccc1
InChIInChI=1S/C21H14BrN3OS/c22-17(11-15-7-3-1-4-8-15)12-24-25-14-23-20-19(21(25)26)18(13-27-20)16-9-5-2-6-10-16/h1-14H
InChIKeyIKSKHQSYTSVFNT-UHFFFAOYSA-N
XLogP5.39
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.33
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[(E)-naphthalen-2-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42993564
5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 135676172
3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42995008
3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16555790
5-(4-chlorophenyl)-3-[(Z)-(3-fluorophenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6045430
3-amino-5-(4-phenylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 853231
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 3626453
N,N-dimethyl-N'-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]methanimidamide
CID 3531776
3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 3654801
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 3242344

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 3562658) is 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccccc3)csc2ncn1N=CC(Br)=Cc1ccccc1.
What is the InChIKey of 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IKSKHQSYTSVFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3OS/c22-17(11-15-7-3-1-4-8-15)12-24-25-14-23-20-19(21(25)26)18(13-27-20)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 436.33 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3562658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).