propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate

C18H18N2O3S — CID 735009

IUPACpropan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
SMILESCc1cc2c(=O)n(Cc3ccc(C(=O)OC(C)C)cc3)cnc2s1
InChIInChI=1S/C18H18N2O3S/c1-11(2)23-18(22)14-6-4-13(5-7-14)9-20-10-19-16-15(17(20)21)8-12(3)24-16/h4-8,10-11H,9H2,1-3H3
InChIKeyMFFSDRHSAFIPAR-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.38
Rot. Bonds4

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

propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate (PubChem CID 735009) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
PubChem CID735009
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namepropan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
SMILESCc1cc2c(=O)n(Cc3ccc(C(=O)OC(C)C)cc3)cnc2s1
InChIInChI=1S/C18H18N2O3S/c1-11(2)23-18(22)14-6-4-13(5-7-14)9-20-10-19-16-15(17(20)21)8-12(3)24-16/h4-8,10-11H,9H2,1-3H3
InChIKeyMFFSDRHSAFIPAR-UHFFFAOYSA-N
XLogP3.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
The IUPAC name of propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate (CID 735009) is propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate is Cc1cc2c(=O)n(Cc3ccc(C(=O)OC(C)C)cc3)cnc2s1.
What is the InChIKey of propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
The InChIKey is MFFSDRHSAFIPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11(2)23-18(22)14-6-4-13(5-7-14)9-20-10-19-16-15(17(20)21)8-12(3)24-16/h4-8,10-11H,9H2,1-3H3.
What are the key properties of propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate has a molecular weight of 342.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate is sourced from PubChem (CID 735009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).