4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid

C19H17F6NO2S2 — CID 102099734

IUPAC4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid
SMILESCc1sc(CN)c(C)c1C1=C(c2c(C)sc(C(=O)O)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H17F6NO2S2/c1-6-10(5-26)29-8(3)11(6)13-14(18(22,23)19(24,25)17(13,20)21)12-7(2)15(16(27)28)30-9(12)4/h5,26H2,1-4H3,(H,27,28)
InChIKeyVOBWBAGKUNQBEY-UHFFFAOYSA-N
MW469.47 g/mol
LogP6.03
Rot. Bonds4

About 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid

4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid (PubChem CID 102099734) has the molecular formula C19H17F6NO2S2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid
PubChem CID102099734
Molecular FormulaC19H17F6NO2S2
Molecular Weight469.47 g/mol
Exact Mass469.06
IUPAC Name4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid
SMILESCc1sc(CN)c(C)c1C1=C(c2c(C)sc(C(=O)O)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H17F6NO2S2/c1-6-10(5-26)29-8(3)11(6)13-14(18(22,23)19(24,25)17(13,20)21)12-7(2)15(16(27)28)30-9(12)4/h5,26H2,1-4H3,(H,27,28)
InChIKeyVOBWBAGKUNQBEY-UHFFFAOYSA-N
XLogP6.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid (CID 102099734) is 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid is Cc1sc(CN)c(C)c1C1=C(c2c(C)sc(C(=O)O)c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid?
The InChIKey is VOBWBAGKUNQBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO2S2/c1-6-10(5-26)29-8(3)11(6)13-14(18(22,23)19(24,25)17(13,20)21)12-7(2)15(16(27)28)30-9(12)4/h5,26H2,1-4H3,(H,27,28).
What are the key properties of 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid?
4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid has a molecular weight of 469.47 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid is sourced from PubChem (CID 102099734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).