2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone

C16H10N2O2S2 — CID 664458

IUPAC2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)c1cccs1
InChIInChI=1S/C16H10N2O2S2/c19-11(13-6-3-7-21-13)8-22-16-15-14(17-9-18-16)10-4-1-2-5-12(10)20-15/h1-7,9H,8H2
InChIKeyOFQHSVSIMICVEF-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.41
Rot. Bonds4

About 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone (PubChem CID 664458) has the molecular formula C16H10N2O2S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone
PubChem CID664458
Molecular FormulaC16H10N2O2S2
Molecular Weight326.40 g/mol
Exact Mass326.02
IUPAC Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)c1cccs1
InChIInChI=1S/C16H10N2O2S2/c19-11(13-6-3-7-21-13)8-22-16-15-14(17-9-18-16)10-4-1-2-5-12(10)20-15/h1-7,9H,8H2
InChIKeyOFQHSVSIMICVEF-UHFFFAOYSA-N
XLogP4.41
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone (CID 664458) is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone is O=C(CSc1ncnc2c1oc1ccccc12)c1cccs1.
What is the InChIKey of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone?
The InChIKey is OFQHSVSIMICVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S2/c19-11(13-6-3-7-21-13)8-22-16-15-14(17-9-18-16)10-4-1-2-5-12(10)20-15/h1-7,9H,8H2.
What are the key properties of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone?
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone has a molecular weight of 326.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 664458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).