methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate

C21H16N2O3S — CID 1186201

IUPACmethyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc3sc(C)c(-c4ccccc4)c23)cc1
InChIInChI=1S/C21H16N2O3S/c1-13-17(14-6-4-3-5-7-14)18-19(22-12-23-20(18)27-13)26-16-10-8-15(9-11-16)21(24)25-2/h3-12H,1-2H3
InChIKeyXPTUJLPQZMSAMQ-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.25
Rot. Bonds4

About methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate

methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate (PubChem CID 1186201) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate
PubChem CID1186201
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Namemethyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc3sc(C)c(-c4ccccc4)c23)cc1
InChIInChI=1S/C21H16N2O3S/c1-13-17(14-6-4-3-5-7-14)18-19(22-12-23-20(18)27-13)26-16-10-8-15(9-11-16)21(24)25-2/h3-12H,1-2H3
InChIKeyXPTUJLPQZMSAMQ-UHFFFAOYSA-N
XLogP5.25
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]ethanone
CID 9212485
4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxybenzamide
CID 9108843
5-(4-fluorophenyl)-6-methyl-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine
CID 2132427
3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
CID 4739453
methyl 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoate
CID 2694891
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
methyl 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzoate
CID 2686554
methyl 4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
CID 2334773
4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenol
CID 60870662
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-4-methoxybenzoate
CID 9250705
N-(4-methoxyphenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 18593654

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate?
The IUPAC name of methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate (CID 1186201) is methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate?
The canonical SMILES for methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate is COC(=O)c1ccc(Oc2ncnc3sc(C)c(-c4ccccc4)c23)cc1.
What is the InChIKey of methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate?
The InChIKey is XPTUJLPQZMSAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-13-17(14-6-4-3-5-7-14)18-19(22-12-23-20(18)27-13)26-16-10-8-15(9-11-16)21(24)25-2/h3-12H,1-2H3.
What are the key properties of methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate?
methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate has a molecular weight of 376.44 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate is sourced from PubChem (CID 1186201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).