methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate

C10H9F4N3O2S — CID 106296505

IUPACmethyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCC(F)(F)C(F)F)sc(C#N)c1N
InChIInChI=1S/C10H9F4N3O2S/c1-19-8(18)5-6(16)4(2-15)20-7(5)17-3-10(13,14)9(11)12/h9,17H,3,16H2,1H3
InChIKeyGWAUIIXZTGXPSJ-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.30
Rot. Bonds5

About methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate

methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate (PubChem CID 106296505) has the molecular formula C10H9F4N3O2S and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate
PubChem CID106296505
Molecular FormulaC10H9F4N3O2S
Molecular Weight311.26 g/mol
Exact Mass311.04
IUPAC Namemethyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCC(F)(F)C(F)F)sc(C#N)c1N
InChIInChI=1S/C10H9F4N3O2S/c1-19-8(18)5-6(16)4(2-15)20-7(5)17-3-10(13,14)9(11)12/h9,17H,3,16H2,1H3
InChIKeyGWAUIIXZTGXPSJ-UHFFFAOYSA-N
XLogP2.30
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-cyano-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296514
methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
CID 103425658
methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate
CID 103432229
methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424377
5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile
CID 106296531
3-amino-4-cyano-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxamide
CID 106296507
methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431148
ethyl 3-amino-4-methoxy-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296512
4-amino-5-propanoyl-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxamide
CID 106296533
methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate
CID 103417875
4-amino-5-cyano-2-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-3-carboxamide
CID 106044889
3-amino-4-cyclopropyl-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxamide
CID 106296564

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate (CID 106296505) is methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate is COC(=O)c1c(NCC(F)(F)C(F)F)sc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate?
The InChIKey is GWAUIIXZTGXPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O2S/c1-19-8(18)5-6(16)4(2-15)20-7(5)17-3-10(13,14)9(11)12/h9,17H,3,16H2,1H3.
What are the key properties of methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate is sourced from PubChem (CID 106296505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).