benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

C27H25N3O6S — CID 40883516

IUPACbenzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C(=O)OCc4ccccc4)c(C)c3c2=O)cc1
InChIInChI=1S/C27H25N3O6S/c1-3-13-35-26(33)19-9-11-20(12-10-19)29-21(31)14-30-16-28-24-22(25(30)32)17(2)23(37-24)27(34)36-15-18-7-5-4-6-8-18/h4-12,16H,3,13-15H2,1-2H3,(H,29,31)
InChIKeyLAZQYCHZDRVCSD-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.33
Rot. Bonds9

About benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40883516) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40883516
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Namebenzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C(=O)OCc4ccccc4)c(C)c3c2=O)cc1
InChIInChI=1S/C27H25N3O6S/c1-3-13-35-26(33)19-9-11-20(12-10-19)29-21(31)14-30-16-28-24-22(25(30)32)17(2)23(37-24)27(34)36-15-18-7-5-4-6-8-18/h4-12,16H,3,13-15H2,1-2H3,(H,29,31)
InChIKeyLAZQYCHZDRVCSD-UHFFFAOYSA-N
XLogP4.33
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874095
2-methylpropyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883524
benzyl 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874211
2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 44639500
2-phenoxyethyl 3-(2-anilino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862316
2-phenoxyethyl 3-[2-(4-ethoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862455
benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874159
benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874181
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280
propyl 4-[[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883533
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 40883516) is benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C(=O)OCc4ccccc4)c(C)c3c2=O)cc1.
What is the InChIKey of benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LAZQYCHZDRVCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-3-13-35-26(33)19-9-11-20(12-10-19)29-21(31)14-30-16-28-24-22(25(30)32)17(2)23(37-24)27(34)36-15-18-7-5-4-6-8-18/h4-12,16H,3,13-15H2,1-2H3,(H,29,31).
What are the key properties of benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 519.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40883516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).