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

C22H18ClN3O2S — CID 21011918

IUPACmethyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ncnc3scc(-c4ccc(C)cc4C)c23)c1
InChIInChI=1S/C22H18ClN3O2S/c1-12-4-6-15(13(2)8-12)16-10-29-21-19(16)20(24-11-25-21)26-18-9-14(22(27)28-3)5-7-17(18)23/h4-11H,1-3H3,(H,24,25,26)
InChIKeyRQPCHGOREDBDBX-UHFFFAOYSA-N
MW423.93 g/mol
LogP6.16
Rot. Bonds4

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

methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 21011918) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID21011918
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Namemethyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ncnc3scc(-c4ccc(C)cc4C)c23)c1
InChIInChI=1S/C22H18ClN3O2S/c1-12-4-6-15(13(2)8-12)16-10-29-21-19(16)20(24-11-25-21)26-18-9-14(22(27)28-3)5-7-17(18)23/h4-11H,1-3H3,(H,24,25,26)
InChIKeyRQPCHGOREDBDBX-UHFFFAOYSA-N
XLogP6.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010737
5-(2,4-dimethylphenyl)-N-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011121
N-[3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011884
2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol
CID 21011852
5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21011212
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010805
4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28843725
methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011889
N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010045
ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 110502509

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 21011918) is methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ncnc3scc(-c4ccc(C)cc4C)c23)c1.
What is the InChIKey of methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is RQPCHGOREDBDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-12-4-6-15(13(2)8-12)16-10-29-21-19(16)20(24-11-25-21)26-18-9-14(22(27)28-3)5-7-17(18)23/h4-11H,1-3H3,(H,24,25,26).
What are the key properties of methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 423.93 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 21011918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).