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

C11H13F3N4OS — CID 103505953

IUPAC3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(NCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H13F3N4OS/c1-17-9(19)8-7(16)6(5-15)10(20-8)18-4-2-3-11(12,13)14/h18H,2-4,16H2,1H3,(H,17,19)
InChIKeyNVUWCZYWTMGSCA-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.32
Rot. Bonds5

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

3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide (PubChem CID 103505953) has the molecular formula C11H13F3N4OS and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
PubChem CID103505953
Molecular FormulaC11H13F3N4OS
Molecular Weight306.31 g/mol
Exact Mass306.08
IUPAC Name3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(NCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H13F3N4OS/c1-17-9(19)8-7(16)6(5-15)10(20-8)18-4-2-3-11(12,13)14/h18H,2-4,16H2,1H3,(H,17,19)
InChIKeyNVUWCZYWTMGSCA-UHFFFAOYSA-N
XLogP2.32
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.32
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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Related Compounds

3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
CID 103506020
3-amino-5-(butylamino)-4-cyano-N-methylthiophene-2-carboxamide
CID 103425215
3-amino-4-cyano-5-(3-methoxypropylamino)-N-methylthiophene-2-carboxamide
CID 103426994
4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
CID 103506050
3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505983
3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103425201
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
3-amino-4-cyano-N-cyclopropyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxamide
CID 103425757
3-amino-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505964
3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103427052
3-amino-4-cyano-N-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxamide
CID 103426161

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide (CID 103505953) is 3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide is CNC(=O)c1sc(NCCCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
The InChIKey is NVUWCZYWTMGSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4OS/c1-17-9(19)8-7(16)6(5-15)10(20-8)18-4-2-3-11(12,13)14/h18H,2-4,16H2,1H3,(H,17,19).
What are the key properties of 3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide has a molecular weight of 306.31 g/mol, XLogP of 2.32, 5 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-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide is sourced from PubChem (CID 103505953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).