(E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile

C10H10N2OS — CID 2804845

IUPAC(E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1cccs1
InChIInChI=1S/C10H10N2OS/c1-12(2)7-8(6-11)10(13)9-4-3-5-14-9/h3-5,7H,1-2H3/b8-7+
InChIKeyJQZFGDHPUCKBHT-BQYQJAHWSA-N
MW206.27 g/mol
LogP1.90
Rot. Bonds3

About (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile

(E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 2804845) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID2804845
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name(E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1cccs1
InChIInChI=1S/C10H10N2OS/c1-12(2)7-8(6-11)10(13)9-4-3-5-14-9/h3-5,7H,1-2H3/b8-7+
InChIKeyJQZFGDHPUCKBHT-BQYQJAHWSA-N
XLogP1.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.90
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-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 2804845) is (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile is CN(C)/C=C(\C#N)C(=O)c1cccs1.
What is the InChIKey of (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is JQZFGDHPUCKBHT-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-12(2)7-8(6-11)10(13)9-4-3-5-14-9/h3-5,7H,1-2H3/b8-7+.
What are the key properties of (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 206.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2804845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).