2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C28H25N3O6S — CID 23408305

IUPAC2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCc5ccccc5)c(C)c4c3=O)cc21
InChIInChI=1S/C28H25N3O6S/c1-3-31-20-13-19(9-10-22(20)37-15-23(31)33)21(32)14-30-16-29-26-24(27(30)34)17(2)25(38-26)28(35)36-12-11-18-7-5-4-6-8-18/h4-10,13,16H,3,11-12,14-15H2,1-2H3
InChIKeyPRGCULJILNKAHE-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.79
Rot. Bonds8

About 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23408305) has the molecular formula C28H25N3O6S and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID23408305
Molecular FormulaC28H25N3O6S
Molecular Weight531.59 g/mol
Exact Mass531.15
IUPAC Name2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCc5ccccc5)c(C)c4c3=O)cc21
InChIInChI=1S/C28H25N3O6S/c1-3-31-20-13-19(9-10-22(20)37-15-23(31)33)21(32)14-30-16-29-26-24(27(30)34)17(2)25(38-26)28(35)36-12-11-18-7-5-4-6-8-18/h4-10,13,16H,3,11-12,14-15H2,1-2H3
InChIKeyPRGCULJILNKAHE-UHFFFAOYSA-N
XLogP3.79
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408485
2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23408306
2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408486
2-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036
cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408543
4-ethyl-6-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-1,4-benzoxazin-3-one
CID 23408289
2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662
2-phenylethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860217
2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 20999160
2-phenylethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860086
2-phenylethyl 3-[(3,4-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860136
6-[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408472

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23408305) is 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCc5ccccc5)c(C)c4c3=O)cc21.
What is the InChIKey of 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PRGCULJILNKAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6S/c1-3-31-20-13-19(9-10-22(20)37-15-23(31)33)21(32)14-30-16-29-26-24(27(30)34)17(2)25(38-26)28(35)36-12-11-18-7-5-4-6-8-18/h4-10,13,16H,3,11-12,14-15H2,1-2H3.
What are the key properties of 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 531.59 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23408305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).