methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate

C17H18N4O3S — CID 46943790

IUPACmethyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate
SMILESCOCCNc1nc(Nc2ccc(C(=O)OC)cc2)c2sccc2n1
InChIInChI=1S/C17H18N4O3S/c1-23-9-8-18-17-20-13-7-10-25-14(13)15(21-17)19-12-5-3-11(4-6-12)16(22)24-2/h3-7,10H,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyMONWFTDTMKSGFG-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.28
Rot. Bonds7

About methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate

methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 46943790) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate
PubChem CID46943790
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Namemethyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate
SMILESCOCCNc1nc(Nc2ccc(C(=O)OC)cc2)c2sccc2n1
InChIInChI=1S/C17H18N4O3S/c1-23-9-8-18-17-20-13-7-10-25-14(13)15(21-17)19-12-5-3-11(4-6-12)16(22)24-2/h3-7,10H,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyMONWFTDTMKSGFG-UHFFFAOYSA-N
XLogP3.28
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate (CID 46943790) is methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate is COCCNc1nc(Nc2ccc(C(=O)OC)cc2)c2sccc2n1.
What is the InChIKey of methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is MONWFTDTMKSGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-23-9-8-18-17-20-13-7-10-25-14(13)15(21-17)19-12-5-3-11(4-6-12)16(22)24-2/h3-7,10H,8-9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 358.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methoxyethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 46943790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).