(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate

C11H8IN2O4S- — CID 8706140

IUPAC(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCCc1nnc(S/C(=C/c2ccc(I)o2)C(=O)[O-])o1
InChIInChI=1S/C11H9IN2O4S/c1-2-9-13-14-11(18-9)19-7(10(15)16)5-6-3-4-8(12)17-6/h3-5H,2H2,1H3,(H,15,16)/p-1/b7-5+
InChIKeyOPFCYMSYWMDYDY-FNORWQNLSA-M
MW391.17 g/mol
LogP1.71
Rot. Bonds5

About (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate

(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 8706140) has the molecular formula C11H8IN2O4S- and a molecular weight of 391.17 g/mol. Its IUPAC name is (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID8706140
Molecular FormulaC11H8IN2O4S-
Molecular Weight391.17 g/mol
Exact Mass390.93
IUPAC Name(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCCc1nnc(S/C(=C/c2ccc(I)o2)C(=O)[O-])o1
InChIInChI=1S/C11H9IN2O4S/c1-2-9-13-14-11(18-9)19-7(10(15)16)5-6-3-4-8(12)17-6/h3-5H,2H2,1H3,(H,15,16)/p-1/b7-5+
InChIKeyOPFCYMSYWMDYDY-FNORWQNLSA-M
XLogP1.71
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate (CID 8706140) is (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate is CCc1nnc(S/C(=C/c2ccc(I)o2)C(=O)[O-])o1.
What is the InChIKey of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is OPFCYMSYWMDYDY-FNORWQNLSA-M. The full InChI is InChI=1S/C11H9IN2O4S/c1-2-9-13-14-11(18-9)19-7(10(15)16)5-6-3-4-8(12)17-6/h3-5H,2H2,1H3,(H,15,16)/p-1/b7-5+.
What are the key properties of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate?
(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 391.17 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 8706140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).