(Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile

C11H12N2OS — CID 67791856

IUPAC(Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile
SMILESCc1csc(C(=O)/C(C#N)=C\N(C)C)c1
InChIInChI=1S/C11H12N2OS/c1-8-4-10(15-7-8)11(14)9(5-12)6-13(2)3/h4,6-7H,1-3H3/b9-6-
InChIKeyUTSGVWHNONRKFO-TWGQIWQCSA-N
MW220.30 g/mol
LogP2.21
Rot. Bonds3

About (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile

(Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 67791856) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile
PubChem CID67791856
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name(Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile
SMILESCc1csc(C(=O)/C(C#N)=C\N(C)C)c1
InChIInChI=1S/C11H12N2OS/c1-8-4-10(15-7-8)11(14)9(5-12)6-13(2)3/h4,6-7H,1-3H3/b9-6-
InChIKeyUTSGVWHNONRKFO-TWGQIWQCSA-N
XLogP2.21
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.21
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 (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile (CID 67791856) is (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile is Cc1csc(C(=O)/C(C#N)=C\N(C)C)c1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is UTSGVWHNONRKFO-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-4-10(15-7-8)11(14)9(5-12)6-13(2)3/h4,6-7H,1-3H3/b9-6-.
What are the key properties of (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile?
(Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 220.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 67791856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).