4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid

C16H16FNO4S — CID 166289697

IUPAC4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid
SMILESCC(O)(CNC(=O)Cc1csc(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-16(22,11-2-4-12(17)5-3-11)9-18-14(19)7-10-6-13(15(20)21)23-8-10/h2-6,8,22H,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyFMMMEUMOSFAJRH-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.15
Rot. Bonds6

About 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid

4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid (PubChem CID 166289697) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid
PubChem CID166289697
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid
SMILESCC(O)(CNC(=O)Cc1csc(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-16(22,11-2-4-12(17)5-3-11)9-18-14(19)7-10-6-13(15(20)21)23-8-10/h2-6,8,22H,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyFMMMEUMOSFAJRH-UHFFFAOYSA-N
XLogP2.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromophenyl)-2-hydroxypropyl]-2-(4-fluorophenyl)acetamide
CID 110291633
4-(4-fluorophenyl)-N-[2-(4-fluorophenyl)-2-hydroxypropyl]-4-oxobutanamide
CID 71683994
4-(4-tert-butylphenyl)-N-[2-(4-fluorophenyl)-2-hydroxypropyl]-4-oxobutanamide
CID 110308987
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(4-fluorophenyl)acetamide
CID 99979902
2-(4-chlorophenyl)-N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]acetamide
CID 111335471
2-(4-fluorophenoxy)-N-[(2S)-2-hydroxy-2-phenylpropyl]acetamide
CID 95367989
ethyl N-[2-(4-fluorophenyl)-2-hydroxypropyl]carbamate
CID 110291402
N-(2-hydroxy-2-phenylpropyl)-2-thiophen-2-ylacetamide
CID 110663974
N-(2-hydroxy-2-phenylpropyl)-2-naphthalen-2-ylacetamide
CID 111335174
2-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]acetamide
CID 71782547
4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)-4-oxobutanamide
CID 111452217
2-(4-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 110663977

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid (CID 166289697) is 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid is CC(O)(CNC(=O)Cc1csc(C(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid?
The InChIKey is FMMMEUMOSFAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-16(22,11-2-4-12(17)5-3-11)9-18-14(19)7-10-6-13(15(20)21)23-8-10/h2-6,8,22H,7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid?
4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid has a molecular weight of 337.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-2-oxoethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166289697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).