2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol

C22H21N3O3S2 — CID 21011852

IUPAC2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol
SMILESCCS(=O)(=O)c1ccc(O)c(Nc2ncnc3scc(-c4ccc(C)cc4C)c23)c1
InChIInChI=1S/C22H21N3O3S2/c1-4-30(27,28)15-6-8-19(26)18(10-15)25-21-20-17(11-29-22(20)24-12-23-21)16-7-5-13(2)9-14(16)3/h5-12,26H,4H2,1-3H3,(H,23,24,25)
InChIKeyFEJOTKMHJNWBOJ-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.22
Rot. Bonds5

About 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol

2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol (PubChem CID 21011852) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol.

Molecular Properties

Compound Name2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol
PubChem CID21011852
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol
SMILESCCS(=O)(=O)c1ccc(O)c(Nc2ncnc3scc(-c4ccc(C)cc4C)c23)c1
InChIInChI=1S/C22H21N3O3S2/c1-4-30(27,28)15-6-8-19(26)18(10-15)25-21-20-17(11-29-22(20)24-12-23-21)16-7-5-13(2)9-14(16)3/h5-12,26H,4H2,1-3H3,(H,23,24,25)
InChIKeyFEJOTKMHJNWBOJ-UHFFFAOYSA-N
XLogP5.22
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol 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

4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011851
5-(2,4-dimethylphenyl)-N-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011121
methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011918
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010737
N-[3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011884
2-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylphenol
CID 21011196
4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28843725
N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010045
N-(2,4-dimethylphenyl)-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011311
ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 110502509
5-(4-bromophenyl)-N-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011309
2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 52791222

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol?
The IUPAC name of 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol (CID 21011852) is 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol.
What is the SMILES notation for 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol?
The canonical SMILES for 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol is CCS(=O)(=O)c1ccc(O)c(Nc2ncnc3scc(-c4ccc(C)cc4C)c23)c1.
What is the InChIKey of 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol?
The InChIKey is FEJOTKMHJNWBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-4-30(27,28)15-6-8-19(26)18(10-15)25-21-20-17(11-29-22(20)24-12-23-21)16-7-5-13(2)9-14(16)3/h5-12,26H,4H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol?
2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol has a molecular weight of 439.56 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol is sourced from PubChem (CID 21011852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).