1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone

C21H16BrN3OS — CID 21009524

IUPAC1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3sc(C)c(-c4ccc(Br)cc4)c23)cc1
InChIInChI=1S/C21H16BrN3OS/c1-12(26)14-5-9-17(10-6-14)25-20-19-18(15-3-7-16(22)8-4-15)13(2)27-21(19)24-11-23-20/h3-11H,1-2H3,(H,23,24,25)
InChIKeyUNYJHSRAMAOMKW-UHFFFAOYSA-N
MW438.35 g/mol
LogP6.38
Rot. Bonds4

About 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 21009524) has the molecular formula C21H16BrN3OS and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID21009524
Molecular FormulaC21H16BrN3OS
Molecular Weight438.35 g/mol
Exact Mass437.02
IUPAC Name1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3sc(C)c(-c4ccc(Br)cc4)c23)cc1
InChIInChI=1S/C21H16BrN3OS/c1-12(26)14-5-9-17(10-6-14)25-20-19-18(15-3-7-16(22)8-4-15)13(2)27-21(19)24-11-23-20/h3-11H,1-2H3,(H,23,24,25)
InChIKeyUNYJHSRAMAOMKW-UHFFFAOYSA-N
XLogP6.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 21009309
N-[3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011874
4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012308
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012251
4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 21012140
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol
CID 21010275
3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 21010497
5-(4-bromophenyl)-N-(2,5-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009655
4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28852465
N-(4-tert-butylphenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21011069

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone (CID 21009524) is 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc3sc(C)c(-c4ccc(Br)cc4)c23)cc1.
What is the InChIKey of 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is UNYJHSRAMAOMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3OS/c1-12(26)14-5-9-17(10-6-14)25-20-19-18(15-3-7-16(22)8-4-15)13(2)27-21(19)24-11-23-20/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 438.35 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 21009524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).