2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone

C18H14N2O2S2 — CID 2041981

IUPAC2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESCCc1nc(SCC(=O)c2cccs2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H14N2O2S2/c1-2-15-19-16-11-6-3-4-7-13(11)22-17(16)18(20-15)24-10-12(21)14-8-5-9-23-14/h3-9H,2,10H2,1H3
InChIKeyCJEDLMXRLJJSQO-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.97
Rot. Bonds5

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

2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 2041981) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID2041981
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC Name2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESCCc1nc(SCC(=O)c2cccs2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H14N2O2S2/c1-2-15-19-16-11-6-3-4-7-13(11)22-17(16)18(20-15)24-10-12(21)14-8-5-9-23-14/h3-9H,2,10H2,1H3
InChIKeyCJEDLMXRLJJSQO-UHFFFAOYSA-N
XLogP4.97
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 2041981) is 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone is CCc1nc(SCC(=O)c2cccs2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is CJEDLMXRLJJSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c1-2-15-19-16-11-6-3-4-7-13(11)22-17(16)18(20-15)24-10-12(21)14-8-5-9-23-14/h3-9H,2,10H2,1H3.
What are the key properties of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 354.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 2041981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).