methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate

C28H30N4O5S — CID 24937270

IUPACmethyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
SMILESCOC(=O)c1ccc(O)cc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C28H30N4O5S/c1-36-28(35)22-8-7-20(33)13-24(22)37-15-21(34)14-29-19-9-11-32(12-10-19)26-25-23(18-5-3-2-4-6-18)16-38-27(25)31-17-30-26/h2-8,13,16-17,19,21,29,33-34H,9-12,14-15H2,1H3
InChIKeyZTTGIVDJUSIIQT-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.85
Rot. Bonds9

About methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate

methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate (PubChem CID 24937270) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
PubChem CID24937270
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Namemethyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
SMILESCOC(=O)c1ccc(O)cc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C28H30N4O5S/c1-36-28(35)22-8-7-20(33)13-24(22)37-15-21(34)14-29-19-9-11-32(12-10-19)26-25-23(18-5-3-2-4-6-18)16-38-27(25)31-17-30-26/h2-8,13,16-17,19,21,29,33-34H,9-12,14-15H2,1H3
InChIKeyZTTGIVDJUSIIQT-UHFFFAOYSA-N
XLogP3.85
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?
The IUPAC name of methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate (CID 24937270) is methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate.
What is the SMILES notation for methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?
The canonical SMILES for methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate is COC(=O)c1ccc(O)cc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?
The InChIKey is ZTTGIVDJUSIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-36-28(35)22-8-7-20(33)13-24(22)37-15-21(34)14-29-19-9-11-32(12-10-19)26-25-23(18-5-3-2-4-6-18)16-38-27(25)31-17-30-26/h2-8,13,16-17,19,21,29,33-34H,9-12,14-15H2,1H3.
What are the key properties of methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?
methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate has a molecular weight of 534.64 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate is sourced from PubChem (CID 24937270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).