4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid

C15H13FN2O4S — CID 6469123

IUPAC4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1sccc1C(=O)Nc1ccccc1F
InChIInChI=1S/C15H13FN2O4S/c16-10-3-1-2-4-11(10)17-14(22)9-7-8-23-15(9)18-12(19)5-6-13(20)21/h1-4,7-8H,5-6H2,(H,17,22)(H,18,19)(H,20,21)
InChIKeyDXHRSBXJHMRNOK-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.94
Rot. Bonds6

About 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid

4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 6469123) has the molecular formula C15H13FN2O4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID6469123
Molecular FormulaC15H13FN2O4S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC Name4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1sccc1C(=O)Nc1ccccc1F
InChIInChI=1S/C15H13FN2O4S/c16-10-3-1-2-4-11(10)17-14(22)9-7-8-23-15(9)18-12(19)5-6-13(20)21/h1-4,7-8H,5-6H2,(H,17,22)(H,18,19)(H,20,21)
InChIKeyDXHRSBXJHMRNOK-UHFFFAOYSA-N
XLogP2.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
4-[[3-(cyclopentylcarbamoyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 6468323
2-[3-(2-fluorophenoxy)propanoylamino]thiophene-3-carboxylic acid
CID 43357428
3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987825
N-(2-fluorophenyl)-4-hydrazinyl-4-oxobutanamide
CID 91820804
3-[2-(2-fluoroanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 60982589
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 43466135
3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid
CID 63336040
N-(2-fluorophenyl)butanamide
CID 849021
2-acetamido-N-phenylthiophene-3-carboxamide
CID 901593
2-(naphthalen-1-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 16771814
2-(ethylamino)-N-(2-fluorophenyl)benzamide
CID 55042608

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid (CID 6469123) is 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1sccc1C(=O)Nc1ccccc1F.
What is the InChIKey of 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DXHRSBXJHMRNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4S/c16-10-3-1-2-4-11(10)17-14(22)9-7-8-23-15(9)18-12(19)5-6-13(20)21/h1-4,7-8H,5-6H2,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 336.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 6469123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).