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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Related Compounds

propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 1193234
propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40873451
propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40824395
propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770
3-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
CID 118280400
6-methyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 84592320
3-(2-methoxyethyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 39760848
propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842673
3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 166301450
propan-2-yl 5-oxo-6-(pyridin-4-ylmethyl)-1,6-naphthyridine-3-carboxylate
CID 176885394
3-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 75434110
3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 97072951

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).