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

C13H18F3N3OS — CID 103505983

IUPAC3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(NCCCC(F)(F)F)c(C2CC2)c1N
InChIInChI=1S/C13H18F3N3OS/c1-18-11(20)10-9(17)8(7-3-4-7)12(21-10)19-6-2-5-13(14,15)16/h7,19H,2-6,17H2,1H3,(H,18,20)
InChIKeyQOOHUZVVGSCSQH-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.32
Rot. Bonds6

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

3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide (PubChem CID 103505983) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
PubChem CID103505983
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(NCCCC(F)(F)F)c(C2CC2)c1N
InChIInChI=1S/C13H18F3N3OS/c1-18-11(20)10-9(17)8(7-3-4-7)12(21-10)19-6-2-5-13(14,15)16/h7,19H,2-6,17H2,1H3,(H,18,20)
InChIKeyQOOHUZVVGSCSQH-UHFFFAOYSA-N
XLogP3.32
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
CID 103505948
1-[3-amino-4-cyclopropyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]ethanone
CID 103526353
3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505953
3-amino-4-cyclopropyl-N-methyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxamide
CID 103506429
3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
CID 103506020
3-amino-4-cyclopropyl-N-methyl-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxamide
CID 107416244
3-amino-4-cyclopropyl-N-ethyl-5-(propylamino)thiophene-2-carboxamide
CID 103423180
methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate
CID 103426194
[3-amino-4-cyclopropyl-5-(2,2,2-trifluoroethylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103425805
3-amino-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505964

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide (CID 103505983) is 3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide is CNC(=O)c1sc(NCCCC(F)(F)F)c(C2CC2)c1N.
What is the InChIKey of 3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
The InChIKey is QOOHUZVVGSCSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-18-11(20)10-9(17)8(7-3-4-7)12(21-10)19-6-2-5-13(14,15)16/h7,19H,2-6,17H2,1H3,(H,18,20).
What are the key properties of 3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide?
3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide is sourced from PubChem (CID 103505983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).