2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid

C18H22FNO2S — CID 122129153

IUPAC2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(-c2ccccc2F)s1)C(=O)O
InChIInChI=1S/C18H22FNO2S/c1-3-18(4-2,17(21)22)12-20-11-13-9-10-16(23-13)14-7-5-6-8-15(14)19/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyFWWNYWXETVVPMB-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.53
Rot. Bonds8

About 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid

2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid (PubChem CID 122129153) has the molecular formula C18H22FNO2S and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid
PubChem CID122129153
Molecular FormulaC18H22FNO2S
Molecular Weight335.44 g/mol
Exact Mass335.14
IUPAC Name2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(-c2ccccc2F)s1)C(=O)O
InChIInChI=1S/C18H22FNO2S/c1-3-18(4-2,17(21)22)12-20-11-13-9-10-16(23-13)14-7-5-6-8-15(14)19/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyFWWNYWXETVVPMB-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid with MolForge

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Related Compounds

2-Thenylamine, N-(alpha-methylphenethyl)-, acetate, (+)-
CID 121570
3-(4-Fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 75413191
1-[[5-(4-Fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 46873000
1-[[5-(2-Fluorophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 59451796
3-[2-Fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
CID 66591186
N-[[3-(aminomethyl)phenyl]methyl]-2-[(Z)-prop-1-enyl]sulfanyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine;2,2-difluoropropanoic acid
CID 142934485
3-[[4-[2-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid
CID 143062694
1-[(2-Fluorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3301710
1-[(2,4-Difluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3384973
1-[(5-Ethylthiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3461923
1-[(2-Fluorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3483353
1-[(5-Ethylthiophen-2-yl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3515512

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid (CID 122129153) is 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid is CCC(CC)(CNCc1ccc(-c2ccccc2F)s1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid?
The InChIKey is FWWNYWXETVVPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2S/c1-3-18(4-2,17(21)22)12-20-11-13-9-10-16(23-13)14-7-5-6-8-15(14)19/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid?
2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid has a molecular weight of 335.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).