4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid

C19H20FNO3S — CID 166396441

IUPAC4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid
SMILESCC(C)(CC(=O)Nc1scc(C2CC2)c1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-19(2,12-5-7-13(20)8-6-12)9-15(22)21-17-16(18(23)24)14(10-25-17)11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyXCBWXQXBYIBKCL-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.77
Rot. Bonds6

About 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid

4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid (PubChem CID 166396441) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid
PubChem CID166396441
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid
SMILESCC(C)(CC(=O)Nc1scc(C2CC2)c1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-19(2,12-5-7-13(20)8-6-12)9-15(22)21-17-16(18(23)24)14(10-25-17)11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyXCBWXQXBYIBKCL-UHFFFAOYSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid (CID 166396441) is 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid is CC(C)(CC(=O)Nc1scc(C2CC2)c1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is XCBWXQXBYIBKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-19(2,12-5-7-13(20)8-6-12)9-15(22)21-17-16(18(23)24)14(10-25-17)11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid?
4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[3-(4-fluorophenyl)-3-methylbutanoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 166396441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).