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

C20H14ClN3O2S — CID 21011894

IUPACmethyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C20H14ClN3O2S/c1-26-20(25)13-7-8-15(21)16(9-13)24-18-17-14(12-5-3-2-4-6-12)10-27-19(17)23-11-22-18/h2-11H,1H3,(H,22,23,24)
InChIKeyDGTCFHXJKGSHNQ-UHFFFAOYSA-N
MW395.87 g/mol
LogP5.54
Rot. Bonds4

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

methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 21011894) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID21011894
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Namemethyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C20H14ClN3O2S/c1-26-20(25)13-7-8-15(21)16(9-13)24-18-17-14(12-5-3-2-4-6-12)10-27-19(17)23-11-22-18/h2-11H,1H3,(H,22,23,24)
InChIKeyDGTCFHXJKGSHNQ-UHFFFAOYSA-N
XLogP5.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011918
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21011212
propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012634
methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011004
5-phenyl-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110659879
N-(2-chlorophenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009623
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011006
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010821
N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide
CID 21010306

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 21011894) is methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ncnc3scc(-c4ccccc4)c23)c1.
What is the InChIKey of methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is DGTCFHXJKGSHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-26-20(25)13-7-8-15(21)16(9-13)24-18-17-14(12-5-3-2-4-6-12)10-27-19(17)23-11-22-18/h2-11H,1H3,(H,22,23,24).
What are the key properties of methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 395.87 g/mol, XLogP of 5.54, 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-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 21011894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).