3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid

C15H16FNO3S — CID 83036536

IUPAC3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCOc1cccc(F)c1-c1sc(C(=O)O)c(N)c1C(C)C
InChIInChI=1S/C15H16FNO3S/c1-7(2)10-12(17)14(15(18)19)21-13(10)11-8(16)5-4-6-9(11)20-3/h4-7H,17H2,1-3H3,(H,18,19)
InChIKeyKHFBSRUAHTUHJF-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.97
Rot. Bonds4

About 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid

3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83036536) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83036536
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCOc1cccc(F)c1-c1sc(C(=O)O)c(N)c1C(C)C
InChIInChI=1S/C15H16FNO3S/c1-7(2)10-12(17)14(15(18)19)21-13(10)11-8(16)5-4-6-9(11)20-3/h4-7H,17H2,1-3H3,(H,18,19)
InChIKeyKHFBSRUAHTUHJF-UHFFFAOYSA-N
XLogP3.97
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034428
3-amino-5-(2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034432
3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035584
3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 140607660
3-amino-5-(2-bromophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034434
3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036209
3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035169
3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035171
3-amino-5-(3-ethylthiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036626
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043
3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034869
methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398962

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid (CID 83036536) is 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid is COc1cccc(F)c1-c1sc(C(=O)O)c(N)c1C(C)C.
What is the InChIKey of 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is KHFBSRUAHTUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-7(2)10-12(17)14(15(18)19)21-13(10)11-8(16)5-4-6-9(11)20-3/h4-7H,17H2,1-3H3,(H,18,19).
What are the key properties of 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 309.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83036536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).