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

C17H16N2O2S2 — CID 1154683

IUPACbenzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)OCc3ccccc3)c2c1C
InChIInChI=1S/C17H16N2O2S2/c1-11-12(2)23-17-15(11)16(18-10-19-17)22-9-14(20)21-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyLHEFRBTXQWOOCD-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.14
Rot. Bonds5

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

benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 1154683) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID1154683
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Namebenzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)OCc3ccccc3)c2c1C
InChIInChI=1S/C17H16N2O2S2/c1-11-12(2)23-17-15(11)16(18-10-19-17)22-9-14(20)21-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyLHEFRBTXQWOOCD-UHFFFAOYSA-N
XLogP4.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.14
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)sulfanylacetate?
The IUPAC name of benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 1154683) is benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1sc2ncnc(SCC(=O)OCc3ccccc3)c2c1C.
What is the InChIKey of benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is LHEFRBTXQWOOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-11-12(2)23-17-15(11)16(18-10-19-17)22-9-14(20)21-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 344.46 g/mol, XLogP of 4.14, 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)sulfanylacetate is sourced from PubChem (CID 1154683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).