methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

C16H14N2O3S — CID 709170

IUPACmethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C16H14N2O3S/c1-10-3-5-11(6-4-10)12-8-22-15-14(12)16(20)18(9-17-15)7-13(19)21-2/h3-6,8-9H,7H2,1-2H3
InChIKeyTWIOLJOWHKKHGX-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.61
Rot. Bonds3

About methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 709170) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID709170
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C16H14N2O3S/c1-10-3-5-11(6-4-10)12-8-22-15-14(12)16(20)18(9-17-15)7-13(19)21-2/h3-6,8-9H,7H2,1-2H3
InChIKeyTWIOLJOWHKKHGX-UHFFFAOYSA-N
XLogP2.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 709170) is methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is COC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is TWIOLJOWHKKHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-3-5-11(6-4-10)12-8-22-15-14(12)16(20)18(9-17-15)7-13(19)21-2/h3-6,8-9H,7H2,1-2H3.
What are the key properties of methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 314.37 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 709170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).