3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid

C13H16N2O2S2 — CID 136550331

IUPAC3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCCc1nc(CN(C)Cc2ccsc2C(=O)O)cs1
InChIInChI=1S/C13H16N2O2S2/c1-3-11-14-10(8-19-11)7-15(2)6-9-4-5-18-12(9)13(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyAJYYOVSILVGTTL-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.10
Rot. Bonds6

About 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid

3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 136550331) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID136550331
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCCc1nc(CN(C)Cc2ccsc2C(=O)O)cs1
InChIInChI=1S/C13H16N2O2S2/c1-3-11-14-10(8-19-11)7-15(2)6-9-4-5-18-12(9)13(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyAJYYOVSILVGTTL-UHFFFAOYSA-N
XLogP3.10
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid (CID 136550331) is 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid is CCc1nc(CN(C)Cc2ccsc2C(=O)O)cs1.
What is the InChIKey of 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is AJYYOVSILVGTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-3-11-14-10(8-19-11)7-15(2)6-9-4-5-18-12(9)13(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 296.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136550331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).