4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid

C12H18N2O3S — CID 80731576

IUPAC4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)CC(=O)N(C)C
InChIInChI=1S/C12H18N2O3S/c1-8-9(5-10(18-8)12(16)17)6-14(4)7-11(15)13(2)3/h5H,6-7H2,1-4H3,(H,16,17)
InChIKeyGDFKTBLYXUUPCV-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.27
Rot. Bonds5

About 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80731576) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80731576
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)CC(=O)N(C)C
InChIInChI=1S/C12H18N2O3S/c1-8-9(5-10(18-8)12(16)17)6-14(4)7-11(15)13(2)3/h5H,6-7H2,1-4H3,(H,16,17)
InChIKeyGDFKTBLYXUUPCV-UHFFFAOYSA-N
XLogP1.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 80731576) is 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(C)CC(=O)N(C)C.
What is the InChIKey of 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is GDFKTBLYXUUPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-9(5-10(18-8)12(16)17)6-14(4)7-11(15)13(2)3/h5H,6-7H2,1-4H3,(H,16,17).
What are the key properties of 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80731576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).