2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid

C17H16FNO3S — CID 69242641

IUPAC2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC1C(=O)c1ccc(-c2ccc(N)c(F)c2)s1
InChIInChI=1S/C17H16FNO3S/c1-17(16(21)22)7-6-10(17)15(20)14-5-4-13(23-14)9-2-3-12(19)11(18)8-9/h2-5,8,10H,6-7,19H2,1H3,(H,21,22)
InChIKeyDBQGMAAIHAROMI-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.82
Rot. Bonds4

About 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid

2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 69242641) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID69242641
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC1C(=O)c1ccc(-c2ccc(N)c(F)c2)s1
InChIInChI=1S/C17H16FNO3S/c1-17(16(21)22)7-6-10(17)15(20)14-5-4-13(23-14)9-2-3-12(19)11(18)8-9/h2-5,8,10H,6-7,19H2,1H3,(H,21,22)
InChIKeyDBQGMAAIHAROMI-UHFFFAOYSA-N
XLogP3.82
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid (CID 69242641) is 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CCC1C(=O)c1ccc(-c2ccc(N)c(F)c2)s1.
What is the InChIKey of 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is DBQGMAAIHAROMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-17(16(21)22)7-6-10(17)15(20)14-5-4-13(23-14)9-2-3-12(19)11(18)8-9/h2-5,8,10H,6-7,19H2,1H3,(H,21,22).
What are the key properties of 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid?
2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 69242641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).