methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate

C21H16N2O3S — CID 1191804

IUPACmethyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C21H16N2O3S/c1-26-21(25)16-9-7-14(8-10-16)12-23-13-22-19-17(20(23)24)11-18(27-19)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3
InChIKeyXQVVQMKUYYNUBL-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.96
Rot. Bonds4

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

methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate (PubChem CID 1191804) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
PubChem CID1191804
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Namemethyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C21H16N2O3S/c1-26-21(25)16-9-7-14(8-10-16)12-23-13-22-19-17(20(23)24)11-18(27-19)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3
InChIKeyXQVVQMKUYYNUBL-UHFFFAOYSA-N
XLogP3.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate (CID 1191804) is methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1.
What is the InChIKey of methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
The InChIKey is XQVVQMKUYYNUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-26-21(25)16-9-7-14(8-10-16)12-23-13-22-19-17(20(23)24)11-18(27-19)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3.
What are the key properties of methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate has a molecular weight of 376.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate is sourced from PubChem (CID 1191804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).