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

C10H12F3N3O2S2 — CID 103505984

IUPAC3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
SMILESCS(=O)(=O)c1c(NCCCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C10H12F3N3O2S2/c1-20(17,18)8-7(15)6(5-14)19-9(8)16-4-2-3-10(11,12)13/h16H,2-4,15H2,1H3
InChIKeySMTQJPSIGIWVOU-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.36
Rot. Bonds5

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

3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile (PubChem CID 103505984) has the molecular formula C10H12F3N3O2S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
PubChem CID103505984
Molecular FormulaC10H12F3N3O2S2
Molecular Weight327.35 g/mol
Exact Mass327.03
IUPAC Name3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile
SMILESCS(=O)(=O)c1c(NCCCC(F)(F)F)sc(C#N)c1N
InChIInChI=1S/C10H12F3N3O2S2/c1-20(17,18)8-7(15)6(5-14)19-9(8)16-4-2-3-10(11,12)13/h16H,2-4,15H2,1H3
InChIKeySMTQJPSIGIWVOU-UHFFFAOYSA-N
XLogP2.36
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile (CID 103505984) is 3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile is CS(=O)(=O)c1c(NCCCC(F)(F)F)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile?
The InChIKey is SMTQJPSIGIWVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S2/c1-20(17,18)8-7(15)6(5-14)19-9(8)16-4-2-3-10(11,12)13/h16H,2-4,15H2,1H3.
What are the key properties of 3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile?
3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile has a molecular weight of 327.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylsulfonyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carbonitrile is sourced from PubChem (CID 103505984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).