1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone

C22H19N3O3S — CID 21009523

IUPAC1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccc(-c2csc3ncnc(Nc4ccc(C(C)=O)cc4)c23)cc1OC
InChIInChI=1S/C22H19N3O3S/c1-13(26)14-4-7-16(8-5-14)25-21-20-17(11-29-22(20)24-12-23-21)15-6-9-18(27-2)19(10-15)28-3/h4-12H,1-3H3,(H,23,24,25)
InChIKeyWFYWPLCQGRAEKE-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.32
Rot. Bonds6

About 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 21009523) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID21009523
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccc(-c2csc3ncnc(Nc4ccc(C(C)=O)cc4)c23)cc1OC
InChIInChI=1S/C22H19N3O3S/c1-13(26)14-4-7-16(8-5-14)25-21-20-17(11-29-22(20)24-12-23-21)15-6-9-18(27-2)19(10-15)28-3/h4-12H,1-3H3,(H,23,24,25)
InChIKeyWFYWPLCQGRAEKE-UHFFFAOYSA-N
XLogP5.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011253
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010530
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
5-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010174
N-(3,4-dimethoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7636536
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010012
2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol
CID 21011196
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581
5-(3,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010561
5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009455
5-(3,4-dimethoxyphenyl)-N-(2-propan-2-yloxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695342

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone (CID 21009523) is 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone is COc1ccc(-c2csc3ncnc(Nc4ccc(C(C)=O)cc4)c23)cc1OC.
What is the InChIKey of 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is WFYWPLCQGRAEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13(26)14-4-7-16(8-5-14)25-21-20-17(11-29-22(20)24-12-23-21)15-6-9-18(27-2)19(10-15)28-3/h4-12H,1-3H3,(H,23,24,25).
What are the key properties of 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 405.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 21009523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).