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

C24H22N2O3S — CID 1193234

IUPACpropan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
SMILESCc1sc2ncn(Cc3ccc(C(=O)OC(C)C)cc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C24H22N2O3S/c1-15(2)29-24(28)19-11-9-17(10-12-19)13-26-14-25-22-21(23(26)27)20(16(3)30-22)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3
InChIKeyAUSCJYHJFJHHSZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.05
Rot. Bonds5

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

propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate (PubChem CID 1193234) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
PubChem CID1193234
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Namepropan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
SMILESCc1sc2ncn(Cc3ccc(C(=O)OC(C)C)cc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C24H22N2O3S/c1-15(2)29-24(28)19-11-9-17(10-12-19)13-26-14-25-22-21(23(26)27)20(16(3)30-22)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3
InChIKeyAUSCJYHJFJHHSZ-UHFFFAOYSA-N
XLogP5.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842673
3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 1194097
propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770
propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 735009
[(2S)-butan-2-yl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7697182
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 7732059
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40824395
3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 7699566
3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 166190217
propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40873451

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
The IUPAC name of propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate (CID 1193234) is propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate is Cc1sc2ncn(Cc3ccc(C(=O)OC(C)C)cc3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
The InChIKey is AUSCJYHJFJHHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-15(2)29-24(28)19-11-9-17(10-12-19)13-26-14-25-22-21(23(26)27)20(16(3)30-22)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3.
What are the key properties of propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate?
propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate has a molecular weight of 418.52 g/mol, XLogP of 5.05, 5 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-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate is sourced from PubChem (CID 1193234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).