benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate

C18H18N2O2S2 — CID 4161496

IUPACbenzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
SMILESCc1sc2ncnc(SC(C)C(=O)OCc3ccccc3)c2c1C
InChIInChI=1S/C18H18N2O2S2/c1-11-12(2)23-16-15(11)17(20-10-19-16)24-13(3)18(21)22-9-14-7-5-4-6-8-14/h4-8,10,13H,9H2,1-3H3
InChIKeyRPFDOTKADVVLDF-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.53
Rot. Bonds5

About benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate

benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate (PubChem CID 4161496) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namebenzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
PubChem CID4161496
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Namebenzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
SMILESCc1sc2ncnc(SC(C)C(=O)OCc3ccccc3)c2c1C
InChIInChI=1S/C18H18N2O2S2/c1-11-12(2)23-16-15(11)17(20-10-19-16)24-13(3)18(21)22-9-14-7-5-4-6-8-14/h4-8,10,13H,9H2,1-3H3
InChIKeyRPFDOTKADVVLDF-UHFFFAOYSA-N
XLogP4.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate (CID 4161496) is benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate is Cc1sc2ncnc(SC(C)C(=O)OCc3ccccc3)c2c1C.
What is the InChIKey of benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is RPFDOTKADVVLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-11-12(2)23-16-15(11)17(20-10-19-16)24-13(3)18(21)22-9-14-7-5-4-6-8-14/h4-8,10,13H,9H2,1-3H3.
What are the key properties of benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 358.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 4161496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).