(Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C13H14N2OS — CID 2427262

IUPAC(Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(/C#N)C(=O)N2CCCC2)s1
InChIInChI=1S/C13H14N2OS/c1-10-4-5-12(17-10)8-11(9-14)13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3/b11-8-
InChIKeyHAEWKONYXZATHB-FLIBITNWSA-N
MW246.33 g/mol
LogP2.59
Rot. Bonds2

About (Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 2427262) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID2427262
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(/C#N)C(=O)N2CCCC2)s1
InChIInChI=1S/C13H14N2OS/c1-10-4-5-12(17-10)8-11(9-14)13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3/b11-8-
InChIKeyHAEWKONYXZATHB-FLIBITNWSA-N
XLogP2.59
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 2427262) is (Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is Cc1ccc(/C=C(/C#N)C(=O)N2CCCC2)s1.
What is the InChIKey of (Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is HAEWKONYXZATHB-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10-4-5-12(17-10)8-11(9-14)13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3/b11-8-.
What are the key properties of (Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 246.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2427262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).