ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

C20H18N4O2S — CID 155280551

IUPACethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc3ccn(Cc4ccsc4)c3n2)cc1
InChIInChI=1S/C20H18N4O2S/c1-2-26-19(25)15-3-5-17(6-4-15)22-20-21-11-16-7-9-24(18(16)23-20)12-14-8-10-27-13-14/h3-11,13H,2,12H2,1H3,(H,21,22,23)
InChIKeyPQUIUTUIUKMMBN-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.46
Rot. Bonds6

About ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (PubChem CID 155280551) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
PubChem CID155280551
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc3ccn(Cc4ccsc4)c3n2)cc1
InChIInChI=1S/C20H18N4O2S/c1-2-26-19(25)15-3-5-17(6-4-15)22-20-21-11-16-7-9-24(18(16)23-20)12-14-8-10-27-13-14/h3-11,13H,2,12H2,1H3,(H,21,22,23)
InChIKeyPQUIUTUIUKMMBN-UHFFFAOYSA-N
XLogP4.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (CID 155280551) is ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncc3ccn(Cc4ccsc4)c3n2)cc1.
What is the InChIKey of ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The InChIKey is PQUIUTUIUKMMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-2-26-19(25)15-3-5-17(6-4-15)22-20-21-11-16-7-9-24(18(16)23-20)12-14-8-10-27-13-14/h3-11,13H,2,12H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate has a molecular weight of 378.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 155280551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).