(Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile

C9H8N2OS — CID 135083611

IUPAC(Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)c1cccs1
InChIInChI=1S/C9H8N2OS/c1-6(11)7(5-10)9(12)8-3-2-4-13-8/h2-4H,11H2,1H3/b7-6-
InChIKeyNECBELHMWUCGAN-SREVYHEPSA-N
MW192.24 g/mol
LogP1.69
Rot. Bonds2

About (Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile

(Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile (PubChem CID 135083611) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is (Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile
PubChem CID135083611
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name(Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)c1cccs1
InChIInChI=1S/C9H8N2OS/c1-6(11)7(5-10)9(12)8-3-2-4-13-8/h2-4H,11H2,1H3/b7-6-
InChIKeyNECBELHMWUCGAN-SREVYHEPSA-N
XLogP1.69
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
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-amino-2-(thiophene-2-carbonyl)but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile (CID 135083611) is (Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile is C/C(N)=C(\C#N)C(=O)c1cccs1.
What is the InChIKey of (Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile?
The InChIKey is NECBELHMWUCGAN-SREVYHEPSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-6(11)7(5-10)9(12)8-3-2-4-13-8/h2-4H,11H2,1H3/b7-6-.
What are the key properties of (Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile?
(Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile has a molecular weight of 192.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-(thiophene-2-carbonyl)but-2-enenitrile is sourced from PubChem (CID 135083611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).