4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile

C13H17N3OS — CID 2216908

IUPAC4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile
SMILESC=CCNc1sc(C(=O)C(C)(C)C)c(N)c1C#N
InChIInChI=1S/C13H17N3OS/c1-5-6-16-12-8(7-14)9(15)10(18-12)11(17)13(2,3)4/h5,16H,1,6,15H2,2-4H3
InChIKeyNGYSKLXEAGZCTO-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.03
Rot. Bonds4

About 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile

4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile (PubChem CID 2216908) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile
PubChem CID2216908
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile
SMILESC=CCNc1sc(C(=O)C(C)(C)C)c(N)c1C#N
InChIInChI=1S/C13H17N3OS/c1-5-6-16-12-8(7-14)9(15)10(18-12)11(17)13(2,3)4/h5,16H,1,6,15H2,2-4H3
InChIKeyNGYSKLXEAGZCTO-UHFFFAOYSA-N
XLogP3.03
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile (CID 2216908) is 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile is C=CCNc1sc(C(=O)C(C)(C)C)c(N)c1C#N.
What is the InChIKey of 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile?
The InChIKey is NGYSKLXEAGZCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-5-6-16-12-8(7-14)9(15)10(18-12)11(17)13(2,3)4/h5,16H,1,6,15H2,2-4H3.
What are the key properties of 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile?
4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile has a molecular weight of 263.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,2-dimethylpropanoyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 2216908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).