4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile

C12H14F3N3OS — CID 103506006

IUPAC4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile
SMILESCCC(=O)c1sc(NCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H14F3N3OS/c1-2-8(19)10-9(17)7(6-16)11(20-10)18-5-3-4-12(13,14)15/h18H,2-5,17H2,1H3
InChIKeyUIWFPWNCOBSDJP-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.55
Rot. Bonds6

About 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile

4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile (PubChem CID 103506006) has the molecular formula C12H14F3N3OS and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile
PubChem CID103506006
Molecular FormulaC12H14F3N3OS
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC Name4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile
SMILESCCC(=O)c1sc(NCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H14F3N3OS/c1-2-8(19)10-9(17)7(6-16)11(20-10)18-5-3-4-12(13,14)15/h18H,2-5,17H2,1H3
InChIKeyUIWFPWNCOBSDJP-UHFFFAOYSA-N
XLogP3.55
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-5-(cyclopropylcarbonyl)-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 658011
2-Allylamino-4-amino-5-benzoyl-thiophene-3-carbonitrile
CID 1963940
5-Acetyl-4-amino-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647778
2-(Allylamino)-4-amino-5-(2,2-dimethylpropanoyl)-3-thiophenecarbonitrile
CID 2216908
4-Amino-5-benzoyl-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647802
4-Amino-5-[(4-fluorophenyl)carbonyl]-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 1830773
4-Amino-5-but-3-enoyl-2-(methylamino)thiophene-3-carbonitrile
CID 721976
4-Amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
CID 912882
4-Amino-5-(4-fluorobenzoyl)-2-(methylamino)thiophene-3-carbonitrile
CID 1507592
5-Acetyl-4-amino-2-(ethylamino)thiophene-3-carbonitrile
CID 911669
4-Amino-2-(ethylamino)-5-(4-methylbenzoyl)thiophene-3-carbonitrile
CID 3701351
4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
CID 164666746

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile (CID 103506006) is 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile is CCC(=O)c1sc(NCCCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile?
The InChIKey is UIWFPWNCOBSDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-2-8(19)10-9(17)7(6-16)11(20-10)18-5-3-4-12(13,14)15/h18H,2-5,17H2,1H3.
What are the key properties of 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile?
4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile has a molecular weight of 305.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-propanoyl-2-(4,4,4-trifluorobutylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 103506006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).