ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate

C10H9IN2O2S2 — CID 56662168

IUPACethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2cc(I)sc12
InChIInChI=1S/C10H9IN2O2S2/c1-2-15-8(14)4-16-10-9-6(12-5-13-10)3-7(11)17-9/h3,5H,2,4H2,1H3
InChIKeyXGKCRDLSGKALEK-UHFFFAOYSA-N
MW380.23 g/mol
LogP2.95
Rot. Bonds4

About ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate

ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 56662168) has the molecular formula C10H9IN2O2S2 and a molecular weight of 380.23 g/mol. Its IUPAC name is ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID56662168
Molecular FormulaC10H9IN2O2S2
Molecular Weight380.23 g/mol
Exact Mass379.92
IUPAC Nameethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2cc(I)sc12
InChIInChI=1S/C10H9IN2O2S2/c1-2-15-8(14)4-16-10-9-6(12-5-13-10)3-7(11)17-9/h3,5H,2,4H2,1H3
InChIKeyXGKCRDLSGKALEK-UHFFFAOYSA-N
XLogP2.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate (CID 56662168) is ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1ncnc2cc(I)sc12.
What is the InChIKey of ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is XGKCRDLSGKALEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O2S2/c1-2-15-8(14)4-16-10-9-6(12-5-13-10)3-7(11)17-9/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate?
ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 380.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-iodothieno[3,2-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 56662168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).