ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

C23H26N4O3S — CID 46363780

IUPACethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3ncnc(N4CCCCCC4)c3c2C)cc1
InChIInChI=1S/C23H26N4O3S/c1-3-30-23(29)16-8-10-17(11-9-16)26-21(28)19-15(2)18-20(24-14-25-22(18)31-19)27-12-6-4-5-7-13-27/h8-11,14H,3-7,12-13H2,1-2H3,(H,26,28)
InChIKeyVVNVLMQWIAWHST-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.81
Rot. Bonds5

About ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 46363780) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID46363780
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Nameethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3ncnc(N4CCCCCC4)c3c2C)cc1
InChIInChI=1S/C23H26N4O3S/c1-3-30-23(29)16-8-10-17(11-9-16)26-21(28)19-15(2)18-20(24-14-25-22(18)31-19)27-12-6-4-5-7-13-27/h8-11,14H,3-7,12-13H2,1-2H3,(H,26,28)
InChIKeyVVNVLMQWIAWHST-UHFFFAOYSA-N
XLogP4.81
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(6-methyl-4-piperidin-1-ylfuro[2,3-d]pyrimidine-5-carbonyl)amino]benzoate
CID 20925199
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
N-(4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344796
N-(4-fluorophenyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344605
N-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4150022
4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42379109
ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569
ethyl 4-(4-benzoylpiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26035246
ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 4150030
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 46363780) is ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2sc3ncnc(N4CCCCCC4)c3c2C)cc1.
What is the InChIKey of ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is VVNVLMQWIAWHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-30-23(29)16-8-10-17(11-9-16)26-21(28)19-15(2)18-20(24-14-25-22(18)31-19)27-12-6-4-5-7-13-27/h8-11,14H,3-7,12-13H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 438.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(azepan-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 46363780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).