3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

C14H16N2O3S — CID 103238424

IUPAC3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCNC(=O)CNCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H16N2O3S/c1-2-16-12(17)8-15-7-10-9-5-3-4-6-11(9)20-13(10)14(18)19/h3-6,15H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyXJEVBLBMBHECIF-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.83
Rot. Bonds6

About 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103238424) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103238424
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCNC(=O)CNCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H16N2O3S/c1-2-16-12(17)8-15-7-10-9-5-3-4-6-11(9)20-13(10)14(18)19/h3-6,15H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyXJEVBLBMBHECIF-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103261842
3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103256225
3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103250798
3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103259633
3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103249284
3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107866365
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 103238424) is 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is CCNC(=O)CNCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is XJEVBLBMBHECIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-16-12(17)8-15-7-10-9-5-3-4-6-11(9)20-13(10)14(18)19/h3-6,15H,2,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103238424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).