3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide

C12H15F3N4OS — CID 103506020

IUPAC3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(NCCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H15F3N4OS/c1-18-10(20)9-8(17)7(6-16)11(21-9)19-5-3-2-4-12(13,14)15/h19H,2-5,17H2,1H3,(H,18,20)
InChIKeyGDYPNTDZKDLQSF-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.71
Rot. Bonds6

About 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide

3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide (PubChem CID 103506020) has the molecular formula C12H15F3N4OS and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
PubChem CID103506020
Molecular FormulaC12H15F3N4OS
Molecular Weight320.34 g/mol
Exact Mass320.09
IUPAC Name3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(NCCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H15F3N4OS/c1-18-10(20)9-8(17)7(6-16)11(21-9)19-5-3-2-4-12(13,14)15/h19H,2-5,17H2,1H3,(H,18,20)
InChIKeyGDYPNTDZKDLQSF-UHFFFAOYSA-N
XLogP2.71
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide (CID 103506020) is 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide is CNC(=O)c1sc(NCCCCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide?
The InChIKey is GDYPNTDZKDLQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4OS/c1-18-10(20)9-8(17)7(6-16)11(21-9)19-5-3-2-4-12(13,14)15/h19H,2-5,17H2,1H3,(H,18,20).
What are the key properties of 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide?
3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide has a molecular weight of 320.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide is sourced from PubChem (CID 103506020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).