5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid

C14H13F3N2O2S — CID 167950695

IUPAC5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCc1ncccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2S/c1-8-9(5-12(22-8)13(20)21)6-18-7-11-10(14(15,16)17)3-2-4-19-11/h2-5,18H,6-7H2,1H3,(H,20,21)
InChIKeyHUPCHPRRUJETMT-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.46
Rot. Bonds5

About 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 167950695) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID167950695
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCc1ncccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2S/c1-8-9(5-12(22-8)13(20)21)6-18-7-11-10(14(15,16)17)3-2-4-19-11/h2-5,18H,6-7H2,1H3,(H,20,21)
InChIKeyHUPCHPRRUJETMT-UHFFFAOYSA-N
XLogP3.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
5-methyl-4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103241491
5-methyl-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 114180539
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114167528
5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103264443
5-methyl-4-(pyridin-3-yloxymethyl)thiophene-2-carboxylic acid
CID 80730982
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
potassium 2-[3-(trifluoromethyl)-2-pyridinyl]acetate
CID 135392885
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 80724856

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid (CID 167950695) is 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNCc1ncccc1C(F)(F)F.
What is the InChIKey of 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HUPCHPRRUJETMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-8-9(5-12(22-8)13(20)21)6-18-7-11-10(14(15,16)17)3-2-4-19-11/h2-5,18H,6-7H2,1H3,(H,20,21).
What are the key properties of 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 330.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[[3-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167950695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).