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

C29H27N3O6S — CID 23408485

IUPAC2-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
SMILESCCCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCc5ccccc5)c(C)c4c3=O)cc21
InChIInChI=1S/C29H27N3O6S/c1-3-12-32-21-14-20(9-10-23(21)38-16-24(32)34)22(33)15-31-17-30-27-25(28(31)35)18(2)26(39-27)29(36)37-13-11-19-7-5-4-6-8-19/h4-10,14,17H,3,11-13,15-16H2,1-2H3
InChIKeyMIZZLUMHWJDMLU-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.18
Rot. Bonds9

About 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

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 (PubChem CID 23408485) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID23408485
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC Name2-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
SMILESCCCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCc5ccccc5)c(C)c4c3=O)cc21
InChIInChI=1S/C29H27N3O6S/c1-3-12-32-21-14-20(9-10-23(21)38-16-24(32)34)22(33)15-31-17-30-27-25(28(31)35)18(2)26(39-27)29(36)37-13-11-19-7-5-4-6-8-19/h4-10,14,17H,3,11-13,15-16H2,1-2H3
InChIKeyMIZZLUMHWJDMLU-UHFFFAOYSA-N
XLogP4.18
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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-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
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-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-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036
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
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
6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408465
6-[2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408481
6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408463
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCc5ccccc5)c(C)c4c3=O)cc21.
What is the InChIKey of 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?
The InChIKey is MIZZLUMHWJDMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-3-12-32-21-14-20(9-10-23(21)38-16-24(32)34)22(33)15-31-17-30-27-25(28(31)35)18(2)26(39-27)29(36)37-13-11-19-7-5-4-6-8-19/h4-10,14,17H,3,11-13,15-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 545.62 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23408485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).