2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate

C25H22N2O5S — CID 20999126

IUPAC2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCOc2ccccc2)sc2ncn(C(C)C(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C25H22N2O5S/c1-16-20-23(33-22(16)25(30)32-14-13-31-19-11-7-4-8-12-19)26-15-27(24(20)29)17(2)21(28)18-9-5-3-6-10-18/h3-12,15,17H,13-14H2,1-2H3
InChIKeyNMZKTKJKXYMDDG-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.45
Rot. Bonds8

About 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate

2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 20999126) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID20999126
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCOc2ccccc2)sc2ncn(C(C)C(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C25H22N2O5S/c1-16-20-23(33-22(16)25(30)32-14-13-31-19-11-7-4-8-12-19)26-15-27(24(20)29)17(2)21(28)18-9-5-3-6-10-18/h3-12,15,17H,13-14H2,1-2H3
InChIKeyNMZKTKJKXYMDDG-UHFFFAOYSA-N
XLogP4.45
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408192
2-methoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 44638707
2-phenylethyl 5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639502
2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 20999160
2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862447
2-phenoxyethyl 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411586
2-phenoxyethyl 3-(2-butoxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410837
2-phenoxyethyl 3-(2-anilino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862316
2-methoxyethyl 5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4279039
2-phenoxyethyl 3-[3-(4-ethylphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411567
ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5047752
2-phenoxyethyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411548

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 20999126) is 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCOc2ccccc2)sc2ncn(C(C)C(=O)c3ccccc3)c(=O)c12.
What is the InChIKey of 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NMZKTKJKXYMDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-16-20-23(33-22(16)25(30)32-14-13-31-19-11-7-4-8-12-19)26-15-27(24(20)29)17(2)21(28)18-9-5-3-6-10-18/h3-12,15,17H,13-14H2,1-2H3.
What are the key properties of 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate?
2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 20999126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).