(E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C13H14N2O2S — CID 6251361

IUPAC(E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)s1
InChIInChI=1S/C13H14N2O2S/c1-10-2-3-12(18-10)8-11(9-14)13(16)15-4-6-17-7-5-15/h2-3,8H,4-7H2,1H3/b11-8+
InChIKeyFNLDBNNNAPMKTJ-DHZHZOJOSA-N
MW262.33 g/mol
LogP1.82
Rot. Bonds2

About (E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 6251361) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID6251361
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)s1
InChIInChI=1S/C13H14N2O2S/c1-10-2-3-12(18-10)8-11(9-14)13(16)15-4-6-17-7-5-15/h2-3,8H,4-7H2,1H3/b11-8+
InChIKeyFNLDBNNNAPMKTJ-DHZHZOJOSA-N
XLogP1.82
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 6251361) is (E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)s1.
What is the InChIKey of (E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is FNLDBNNNAPMKTJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-10-2-3-12(18-10)8-11(9-14)13(16)15-4-6-17-7-5-15/h2-3,8H,4-7H2,1H3/b11-8+.
What are the key properties of (E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 262.33 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylthiophen-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 6251361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).