(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate

C17H16N4O2S — CID 169214322

IUPAC(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC1CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C17H16N4O2S/c22-17(20-12-4-2-1-3-5-12)23-13-6-8-21(10-13)15-14-7-9-24-16(14)19-11-18-15/h1-5,7,9,11,13H,6,8,10H2,(H,20,22)
InChIKeyYZDZDEDVKJIIIV-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.52
Rot. Bonds3

About (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate

(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate (PubChem CID 169214322) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate.

Molecular Properties

Compound Name(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate
PubChem CID169214322
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC1CCN(c2ncnc3sccc23)C1
InChIInChI=1S/C17H16N4O2S/c22-17(20-12-4-2-1-3-5-12)23-13-6-8-21(10-13)15-14-7-9-24-16(14)19-11-18-15/h1-5,7,9,11,13H,6,8,10H2,(H,20,22)
InChIKeyYZDZDEDVKJIIIV-UHFFFAOYSA-N
XLogP3.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate?
The IUPAC name of (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate (CID 169214322) is (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate.
What is the SMILES notation for (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate?
The canonical SMILES for (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate is O=C(Nc1ccccc1)OC1CCN(c2ncnc3sccc23)C1.
What is the InChIKey of (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate?
The InChIKey is YZDZDEDVKJIIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-17(20-12-4-2-1-3-5-12)23-13-6-8-21(10-13)15-14-7-9-24-16(14)19-11-18-15/h1-5,7,9,11,13H,6,8,10H2,(H,20,22).
What are the key properties of (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate?
(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate has a molecular weight of 340.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) N-phenylcarbamate is sourced from PubChem (CID 169214322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).