ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate

C27H30N4O5S2 — CID 24936762

IUPACethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
SMILESCCOC(=O)c1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)ccc1O
InChIInChI=1S/C27H30N4O5S2/c1-2-35-27(34)20-12-19(5-6-22(20)33)36-14-18(32)13-28-17-7-9-31(10-8-17)25-24-21(23-4-3-11-37-23)15-38-26(24)30-16-29-25/h3-6,11-12,15-18,28,32-33H,2,7-10,13-14H2,1H3
InChIKeyFYPGOBAEFQQAHO-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.30
Rot. Bonds10

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

ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate (PubChem CID 24936762) has the molecular formula C27H30N4O5S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
PubChem CID24936762
Molecular FormulaC27H30N4O5S2
Molecular Weight554.69 g/mol
Exact Mass554.17
IUPAC Nameethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
SMILESCCOC(=O)c1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)ccc1O
InChIInChI=1S/C27H30N4O5S2/c1-2-35-27(34)20-12-19(5-6-22(20)33)36-14-18(32)13-28-17-7-9-31(10-8-17)25-24-21(23-4-3-11-37-23)15-38-26(24)30-16-29-25/h3-6,11-12,15-18,28,32-33H,2,7-10,13-14H2,1H3
InChIKeyFYPGOBAEFQQAHO-UHFFFAOYSA-N
XLogP4.30
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?
The IUPAC name of ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate (CID 24936762) is ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate.
What is the SMILES notation for ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?
The canonical SMILES for ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate is CCOC(=O)c1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)ccc1O.
What is the InChIKey of ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?
The InChIKey is FYPGOBAEFQQAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S2/c1-2-35-27(34)20-12-19(5-6-22(20)33)36-14-18(32)13-28-17-7-9-31(10-8-17)25-24-21(23-4-3-11-37-23)15-38-26(24)30-16-29-25/h3-6,11-12,15-18,28,32-33H,2,7-10,13-14H2,1H3.
What are the key properties of ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate?
ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate has a molecular weight of 554.69 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate is sourced from PubChem (CID 24936762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).