(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one

C18H15NO3S — CID 57399613

IUPAC(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one
SMILESO=C1NCCC/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C18H15NO3S/c20-17-12(2-1-7-19-17)9-14-4-6-16(23-14)11-3-5-15-13(8-11)10-22-18(15)21/h3-6,8-9H,1-2,7,10H2,(H,19,20)/b12-9-
InChIKeyZUGVJPQAKLIXKW-XFXZXTDPSA-N
MW325.39 g/mol
LogP3.38
Rot. Bonds2

About (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one

(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one (PubChem CID 57399613) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one
PubChem CID57399613
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one
SMILESO=C1NCCC/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C18H15NO3S/c20-17-12(2-1-7-19-17)9-14-4-6-16(23-14)11-3-5-15-13(8-11)10-22-18(15)21/h3-6,8-9H,1-2,7,10H2,(H,19,20)/b12-9-
InChIKeyZUGVJPQAKLIXKW-XFXZXTDPSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one?
The IUPAC name of (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one (CID 57399613) is (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one.
What is the SMILES notation for (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one?
The canonical SMILES for (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one is O=C1NCCC/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1.
What is the InChIKey of (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one?
The InChIKey is ZUGVJPQAKLIXKW-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-17-12(2-1-7-19-17)9-14-4-6-16(23-14)11-3-5-15-13(8-11)10-22-18(15)21/h3-6,8-9H,1-2,7,10H2,(H,19,20)/b12-9-.
What are the key properties of (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one?
(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one has a molecular weight of 325.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one is sourced from PubChem (CID 57399613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).