N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide

C21H18N4OS — CID 21011857

IUPACN-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc3scc(-c4ccc(C)cc4)c23)c1
InChIInChI=1S/C21H18N4OS/c1-13-6-8-15(9-7-13)18-11-27-21-19(18)20(22-12-23-21)25-17-5-3-4-16(10-17)24-14(2)26/h3-12H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyMCYKAJSXANXRPG-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.37
Rot. Bonds4

About N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 21011857) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID21011857
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC NameN-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc3scc(-c4ccc(C)cc4)c23)c1
InChIInChI=1S/C21H18N4OS/c1-13-6-8-15(9-7-13)18-11-27-21-19(18)20(22-12-23-21)25-17-5-3-4-16(10-17)24-14(2)26/h3-12H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyMCYKAJSXANXRPG-UHFFFAOYSA-N
XLogP5.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 21011861
N-[3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011884
5-(4-methylphenyl)-N-(3-phenoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2391301
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 20997842
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 44635770
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21009753
5-(4-chlorophenyl)-N-(3,5-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 3820162
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
N-(3-bromophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 21010054
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
N-[3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011874

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 21011857) is N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc3scc(-c4ccc(C)cc4)c23)c1.
What is the InChIKey of N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is MCYKAJSXANXRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-13-6-8-15(9-7-13)18-11-27-21-19(18)20(22-12-23-21)25-17-5-3-4-16(10-17)24-14(2)26/h3-12H,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 374.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 21011857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).