4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile

C15H23N3O2S — CID 106017458

IUPAC4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile
SMILESCCC(=O)c1sc(NCCCCOC(C)C)c(C#N)c1N
InChIInChI=1S/C15H23N3O2S/c1-4-12(19)14-13(17)11(9-16)15(21-14)18-7-5-6-8-20-10(2)3/h10,18H,4-8,17H2,1-3H3
InChIKeyFSRDNCPQENRBJL-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.41
Rot. Bonds9

About 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile

4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile (PubChem CID 106017458) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile
PubChem CID106017458
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile
SMILESCCC(=O)c1sc(NCCCCOC(C)C)c(C#N)c1N
InChIInChI=1S/C15H23N3O2S/c1-4-12(19)14-13(17)11(9-16)15(21-14)18-7-5-6-8-20-10(2)3/h10,18H,4-8,17H2,1-3H3
InChIKeyFSRDNCPQENRBJL-UHFFFAOYSA-N
XLogP3.41
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
CID 103506050
4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
CID 103426163
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
4-amino-2-(2-piperidin-1-ylethylamino)-5-propanoylthiophene-3-carbonitrile
CID 103508622
3-amino-4-cyano-5-(3-methoxypropylamino)-N-methylthiophene-2-carboxamide
CID 103426994
3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103425201
3-amino-5-(butylamino)-4-cyano-N-methylthiophene-2-carboxamide
CID 103425215
3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103427052
4-amino-5-propanoyl-2-(pyridin-4-ylmethylamino)thiophene-3-carbonitrile
CID 103426681
3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
CID 103506020
1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one
CID 103507063

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile (CID 106017458) is 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile is CCC(=O)c1sc(NCCCCOC(C)C)c(C#N)c1N.
What is the InChIKey of 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile?
The InChIKey is FSRDNCPQENRBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-12(19)14-13(17)11(9-16)15(21-14)18-7-5-6-8-20-10(2)3/h10,18H,4-8,17H2,1-3H3.
What are the key properties of 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile?
4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile has a molecular weight of 309.44 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 106017458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).