(E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one

C16H15N5O2S — CID 166224511

IUPAC(E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2o1)N1CCSCC1c1nn[nH]n1
InChIInChI=1S/C16H15N5O2S/c22-15(6-5-12-9-11-3-1-2-4-14(11)23-12)21-7-8-24-10-13(21)16-17-19-20-18-16/h1-6,9,13H,7-8,10H2,(H,17,18,19,20)/b6-5+
InChIKeySSKNWBPXDYQIDY-AATRIKPKSA-N
MW341.40 g/mol
LogP2.28
Rot. Bonds3

About (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one

(E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one (PubChem CID 166224511) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one
PubChem CID166224511
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name(E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2o1)N1CCSCC1c1nn[nH]n1
InChIInChI=1S/C16H15N5O2S/c22-15(6-5-12-9-11-3-1-2-4-14(11)23-12)21-7-8-24-10-13(21)16-17-19-20-18-16/h1-6,9,13H,7-8,10H2,(H,17,18,19,20)/b6-5+
InChIKeySSKNWBPXDYQIDY-AATRIKPKSA-N
XLogP2.28
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one (CID 166224511) is (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one is O=C(/C=C/c1cc2ccccc2o1)N1CCSCC1c1nn[nH]n1.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one?
The InChIKey is SSKNWBPXDYQIDY-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15N5O2S/c22-15(6-5-12-9-11-3-1-2-4-14(11)23-12)21-7-8-24-10-13(21)16-17-19-20-18-16/h1-6,9,13H,7-8,10H2,(H,17,18,19,20)/b6-5+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one?
(E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one has a molecular weight of 341.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 166224511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).