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

C13H14N2OS — CID 2427260

IUPAC(E)-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-DHZHZOJOSA-N
MW246.33 g/mol
LogP2.59
Rot. Bonds2

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

(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 2427260) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID2427260
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(E)-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-DHZHZOJOSA-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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Related Compounds

3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(E)-3-(6-methyl-2-pyridinyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126375367
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7481078
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
(E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1279987
(E)-2-cyano-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7515380
2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 2803264

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 2427260) is (E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-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 (E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is HAEWKONYXZATHB-DHZHZOJOSA-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 (E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-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 (E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2427260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).