methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate

C16H14N2O2S2 — CID 725204

IUPACmethyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C16H14N2O2S2/c1-10(16(19)20-2)21-14-12-8-13(11-6-4-3-5-7-11)22-15(12)18-9-17-14/h3-10H,1-2H3/t10-/m0/s1
InChIKeyWUGPPVYKUIZTDF-JTQLQIEISA-N
MW330.43 g/mol
LogP4.01
Rot. Bonds4

About methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate

methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate (PubChem CID 725204) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
PubChem CID725204
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Namemethyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C16H14N2O2S2/c1-10(16(19)20-2)21-14-12-8-13(11-6-4-3-5-7-11)22-15(12)18-9-17-14/h3-10H,1-2H3/t10-/m0/s1
InChIKeyWUGPPVYKUIZTDF-JTQLQIEISA-N
XLogP4.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate (CID 725204) is methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate is COC(=O)[C@H](C)Sc1ncnc2sc(-c3ccccc3)cc12.
What is the InChIKey of methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is WUGPPVYKUIZTDF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-10(16(19)20-2)21-14-12-8-13(11-6-4-3-5-7-11)22-15(12)18-9-17-14/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 330.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 725204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).