propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

C25H24N2O3S — CID 40873451

IUPACpropan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)OC(C)C)cc4)c(=O)c23)c(C)c1
InChIInChI=1S/C25H24N2O3S/c1-15(2)30-25(29)19-8-6-18(7-9-19)12-27-14-26-23-22(24(27)28)21(13-31-23)20-10-5-16(3)11-17(20)4/h5-11,13-15H,12H2,1-4H3
InChIKeyLDZCVGFQXTVWNL-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.36
Rot. Bonds5

About propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 40873451) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID40873451
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Namepropan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)OC(C)C)cc4)c(=O)c23)c(C)c1
InChIInChI=1S/C25H24N2O3S/c1-15(2)30-25(29)19-8-6-18(7-9-19)12-27-14-26-23-22(24(27)28)21(13-31-23)20-10-5-16(3)11-17(20)4/h5-11,13-15H,12H2,1-4H3
InChIKeyLDZCVGFQXTVWNL-UHFFFAOYSA-N
XLogP5.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710352
propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 735009
4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897267
propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 1193234
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7710313
2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-ethylphenyl)propanamide
CID 44638069
propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842662
propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770
propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842679
2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 7710326
N-(2,4-dimethylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44638070

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 40873451) is propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is Cc1ccc(-c2csc3ncn(Cc4ccc(C(=O)OC(C)C)cc4)c(=O)c23)c(C)c1.
What is the InChIKey of propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is LDZCVGFQXTVWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-15(2)30-25(29)19-8-6-18(7-9-19)12-27-14-26-23-22(24(27)28)21(13-31-23)20-10-5-16(3)11-17(20)4/h5-11,13-15H,12H2,1-4H3.
What are the key properties of propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 432.55 g/mol, XLogP of 5.36, 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-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 40873451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).