ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate

C21H22N4O4S — CID 53190170

IUPACethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc(N3CCOCC3)c3c(C)scc3n2)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-29-21(27)14-4-6-15(7-5-14)22-20(26)18-23-16-12-30-13(2)17(16)19(24-18)25-8-10-28-11-9-25/h4-7,12H,3,8-11H2,1-2H3,(H,22,26)
InChIKeyYMYSUYRPMFGLJI-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.27
Rot. Bonds5

About ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate

ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate (PubChem CID 53190170) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate
PubChem CID53190170
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Nameethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc(N3CCOCC3)c3c(C)scc3n2)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-29-21(27)14-4-6-15(7-5-14)22-20(26)18-23-16-12-30-13(2)17(16)19(24-18)25-8-10-28-11-9-25/h4-7,12H,3,8-11H2,1-2H3,(H,22,26)
InChIKeyYMYSUYRPMFGLJI-UHFFFAOYSA-N
XLogP3.27
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]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

ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 91903965
ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 18580234
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
ethyl 4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 659609
ethyl 4-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzoate
CID 28575201
ethyl 4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]benzoate
CID 7113437
ethyl 4-[[3-(morpholine-4-carbonyl)benzoyl]amino]benzoate
CID 109052957
ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate
CID 108500117
ethyl 3-[(4-morpholin-4-ylphenyl)carbamoyl]-4-phenylbenzoate
CID 90833267
ethyl 4-[(6-methyl-4-piperidin-1-ylfuro[2,3-d]pyrimidine-5-carbonyl)amino]benzoate
CID 20925199
ethyl 5-ethoxy-2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 70975255
ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 46363780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate (CID 53190170) is ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc(N3CCOCC3)c3c(C)scc3n2)cc1.
What is the InChIKey of ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate?
The InChIKey is YMYSUYRPMFGLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-29-21(27)14-4-6-15(7-5-14)22-20(26)18-23-16-12-30-13(2)17(16)19(24-18)25-8-10-28-11-9-25/h4-7,12H,3,8-11H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate?
ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate has a molecular weight of 426.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 53190170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).